N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide

Details

• Internal ID: b0e14bd0-f6d0-49a5-a23b-adb0c462508a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide
• InChI: InChI=1S/C49H73N15O18/c50-14-3-1-7-28(57-48(79)34(24-66)61-49(80)35-13-16-52-42-32(56-40(72)12-11-39(51)71)19-27-20-37(69)38(70)21-36(27)64(35)42)43(74)54-22-41(73)55-29(9-5-17-62(81)25-67)45(76)58-30-8-2-4-15-53-44(75)33(23-65)60-47(78)31(59-46(30)77)10-6-18-63(82)26-68/h19-21,25-26,28-31,33-35,52,65-66,69,81-82H,1-18,22-24,50H2,(H2,51,71)(H,53,75)(H,54,74)(H,55,73)(H,56,72)(H,57,79)(H,58,76)(H,59,77)(H,60,78)(H,61,80)
• InChI Key: OJXYVAJUKKVKEB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₃N₁₅O₁₈
• Molecular Weight: 1160.20 g/mol
• Exact Mass: 1159.52580054 g/mol
• Topological Polar Surface Area (TPSA): 505.00 Ų
• XlogP: -6.40
• Atomic LogP (AlogP): -6.09
• H-Bond Acceptor: 21
• H-Bond Donor: 17
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8698	86.98%
Caco-2	-	0.8606	86.06%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Nucleus	0.6765	67.65%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8300	83.00%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9614	96.14%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.8616	86.16%
CYP3A4 substrate	+	0.7475	74.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8244	82.44%
CYP3A4 inhibition	+	0.6890	68.90%
CYP2C9 inhibition	-	0.7839	78.39%
CYP2C19 inhibition	-	0.8035	80.35%
CYP2D6 inhibition	-	0.8795	87.95%
CYP1A2 inhibition	-	0.8253	82.53%
CYP2C8 inhibition	+	0.8199	81.99%
CYP inhibitory promiscuity	-	0.7935	79.35%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5588	55.88%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7576	75.76%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6710	67.10%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.5894	58.94%
skin sensitisation	-	0.8466	84.66%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.5430	54.30%
Acute Oral Toxicity (c)	III	0.6079	60.79%
Estrogen receptor binding	+	0.7161	71.61%
Androgen receptor binding	+	0.7262	72.62%
Thyroid receptor binding	+	0.5775	57.75%
Glucocorticoid receptor binding	+	0.5975	59.75%
Aromatase binding	+	0.6746	67.46%
PPAR gamma	+	0.6935	69.35%
Honey bee toxicity	-	0.6500	65.00%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.7494	74.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.58%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.50%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	99.05%	93.10%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	99.00%	95.20%
CHEMBL230	P35354	Cyclooxygenase-2	98.96%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.81%	91.11%
CHEMBL236	P41143	Delta opioid receptor	98.75%	99.35%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	98.60%	96.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	98.40%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.28%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.10%	94.45%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.75%	88.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.99%	98.24%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.81%	97.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.51%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	94.97%	95.38%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.92%	98.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.84%	95.71%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	94.53%	97.98%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	94.41%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.91%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.84%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	92.60%	91.19%
CHEMBL1255126	O15151	Protein Mdm4	91.99%	90.20%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	91.61%	94.33%
CHEMBL204	P00734	Thrombin	91.50%	96.01%
CHEMBL2514	O95665	Neurotensin receptor 2	91.27%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.15%	97.14%
CHEMBL3384	Q16512	Protein kinase N1	90.72%	80.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.39%	83.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.94%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.84%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.54%	89.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	89.20%	82.86%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.08%	92.88%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.39%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.33%	93.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.06%	91.03%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	87.95%	97.03%
CHEMBL237	P41145	Kappa opioid receptor	87.94%	98.10%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.85%	94.66%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.78%	97.64%
CHEMBL2973	O75116	Rho-associated protein kinase 2	87.78%	96.73%
CHEMBL3468	P55210	Caspase-7	87.70%	95.68%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.42%	92.32%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.37%	100.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.33%	89.33%
CHEMBL4801	P29466	Caspase-1	86.01%	96.85%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.53%	94.55%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.49%	96.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.98%	99.15%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.95%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	84.92%	94.75%
CHEMBL4581	P52732	Kinesin-like protein 1	84.72%	93.18%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.61%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.84%	95.56%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.72%	96.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.68%	92.94%
CHEMBL2821	P00748	Coagulation factor XII	82.60%	96.21%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	82.50%	81.58%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.34%	96.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	82.16%	83.14%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	81.50%	98.51%
CHEMBL2424	Q04760	Glyoxalase I	81.14%	91.67%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	80.95%	96.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.43%	99.23%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.36%	88.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.26%	89.50%
CHEMBL217	P14416	Dopamine D2 receptor	80.08%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163153964
• LOTUS: LTS0143054
• wikiData: Q104168007