5-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid

Details

• Internal ID: 822bc84d-e972-4314-90ee-511bbe77c3fb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 5-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid
• InChI: InChI=1S/C55H83N17O22/c1-27(77)43-52(89)59-15-4-3-8-30(46(83)64-33(11-7-19-71(94)26-76)49(86)68-44(28(2)78)53(90)69-43)63-47(84)32(10-6-18-70(93)25-75)66-51(88)36(24-74)67-48(85)31(9-5-16-60-55(56)57)65-50(87)35(23-73)61-41-14-17-58-45-34(62-42(82)13-12-38(79)54(91)92)20-29-21-39(80)40(81)22-37(29)72(41)45/h20-22,25-28,30-33,35-36,41,43-44,58,61,73-74,77-78,80,93-94H,3-19,23-24H2,1-2H3,(H,59,89)(H,62,82)(H,63,84)(H,64,83)(H,65,87)(H,66,88)(H,67,85)(H,68,86)(H,69,90)(H,91,92)(H4,56,57,60)/t27-,28-,30+,31+,32+,33+,35-,36-,41+,43+,44+/m1/s1
• InChI Key: RUIOLPSOXWTQMI-MYMJXMRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₃N₁₇O₂₂
• Molecular Weight: 1334.30 g/mol
• Exact Mass: 1333.58985734 g/mol
• Topological Polar Surface Area (TPSA): 607.00 Ų
• XlogP: -9.30
• Atomic LogP (AlogP): -7.95
• H-Bond Acceptor: 25
• H-Bond Donor: 21
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7925	79.25%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4899	48.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8234	82.34%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9147	91.47%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8683	86.83%
CYP3A4 substrate	+	0.7486	74.86%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8496	84.96%
CYP3A4 inhibition	-	0.5695	56.95%
CYP2C9 inhibition	-	0.8266	82.66%
CYP2C19 inhibition	-	0.8043	80.43%
CYP2D6 inhibition	-	0.8742	87.42%
CYP1A2 inhibition	-	0.7630	76.30%
CYP2C8 inhibition	+	0.8236	82.36%
CYP inhibitory promiscuity	-	0.9345	93.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5213	52.13%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7579	75.79%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6879	68.79%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.5725	57.25%
skin sensitisation	-	0.8343	83.43%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	+	0.6636	66.36%
Acute Oral Toxicity (c)	III	0.5780	57.80%
Estrogen receptor binding	+	0.5703	57.03%
Androgen receptor binding	+	0.7219	72.19%
Thyroid receptor binding	+	0.7383	73.83%
Glucocorticoid receptor binding	+	0.7783	77.83%
Aromatase binding	+	0.7660	76.60%
PPAR gamma	+	0.7444	74.44%
Honey bee toxicity	-	0.6632	66.32%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.73%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.66%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.56%	93.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.97%	98.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	97.11%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.47%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.65%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	95.09%	95.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	94.19%	92.88%
CHEMBL236	P41143	Delta opioid receptor	92.46%	99.35%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.45%	95.50%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	92.42%	96.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.35%	89.00%
CHEMBL204	P00734	Thrombin	92.28%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.67%	96.90%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.31%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.65%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.25%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	89.03%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.88%	97.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.66%	98.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.65%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.33%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.33%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.04%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.02%	97.64%
CHEMBL230	P35354	Cyclooxygenase-2	87.10%	89.63%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.85%	93.03%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.34%	88.42%
CHEMBL4040	P28482	MAP kinase ERK2	86.26%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.71%	93.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.62%	97.33%
CHEMBL2514	O95665	Neurotensin receptor 2	85.02%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.01%	95.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.91%	83.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.39%	99.15%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	84.05%	89.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.48%	95.89%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	83.17%	97.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.67%	94.66%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.67%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.31%	97.23%
CHEMBL2535	P11166	Glucose transporter	82.17%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.92%	95.71%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	81.71%	97.98%
CHEMBL3384	Q16512	Protein kinase N1	81.62%	80.71%
CHEMBL5028	O14672	ADAM10	81.60%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.52%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.44%	89.50%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	80.11%	95.20%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.09%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102446707
• LOTUS: LTS0002941
• wikiData: Q105245638