(10S,13S,16S,19S,22S,25S,26R)-22-[(2R)-butan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-12,15,18,21,24-pentaoxo-25-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-19,26-di(propan-2-yl)-3,5,7,11,14,17,20,23-octazapentacyclo[14.13.2.12,27.15,8.04,30]tritriaconta-1,4(30),6,8(33),27(32),28-hexaene-10-carboxylic acid

Details

• Internal ID: fbb4c500-c77b-4d2b-93f1-cf115c3f6464
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (10S,13S,16S,19S,22S,25S,26R)-22-[(2R)-butan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-12,15,18,21,24-pentaoxo-25-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-19,26-di(propan-2-yl)-3,5,7,11,14,17,20,23-octazapentacyclo[14.13.2.12,27.15,8.04,30]tritriaconta-1,4(30),6,8(33),27(32),28-hexaene-10-carboxylic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)C(NC2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC3=C(NC4=C3C=CC(=C4)[C@H]([C@@H](C(=O)N1)NC(=O)[C@@H]5CCC(=O)N5)C(C)C)N6C=C(C[C@H](NC(=O)[C@@H](NC2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C
• InChI: InChI=1S/C45H63N13O9/c1-7-22(6)35-42(64)55-34(21(4)5)41(63)53-30-17-26-25-11-10-23(33(20(2)3)36(43(65)56-35)57-39(61)28-12-13-32(59)50-28)15-29(25)51-37(26)58-18-24(49-19-58)16-31(44(66)67)54-38(60)27(52-40(30)62)9-8-14-48-45(46)47/h10-11,15,18-22,27-28,30-31,33-36,51H,7-9,12-14,16-17H2,1-6H3,(H,50,59)(H,52,62)(H,53,63)(H,54,60)(H,55,64)(H,56,65)(H,57,61)(H,66,67)(H4,46,47,48)/t22-,27+,28+,30+,31+,33-,34+,35+,36+/m1/s1
• InChI Key: KAXDPDSVJOQAOX-YLVMSQGPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₃N₁₃O₉
• Molecular Weight: 930.10 g/mol
• Exact Mass: 929.48717064 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): -0.77
• H-Bond Acceptor: 11
• H-Bond Donor: 11
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9142	91.42%
Caco-2	-	0.8639	86.39%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4127	41.27%
OATP2B1 inhibitior	-	0.7155	71.55%
OATP1B1 inhibitior	+	0.8153	81.53%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.7209	72.09%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9545	95.45%
P-glycoprotein inhibitior	+	0.7516	75.16%
P-glycoprotein substrate	+	0.8647	86.47%
CYP3A4 substrate	+	0.7250	72.50%
CYP2C9 substrate	-	0.5968	59.68%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.9643	96.43%
CYP2C9 inhibition	-	0.8571	85.71%
CYP2C19 inhibition	-	0.8089	80.89%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.7908	79.08%
CYP2C8 inhibition	+	0.8126	81.26%
CYP inhibitory promiscuity	-	0.9753	97.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6285	62.85%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9044	90.44%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.9309	93.09%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6478	64.78%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8480	84.80%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8562	85.62%
Acute Oral Toxicity (c)	III	0.5566	55.66%
Estrogen receptor binding	+	0.7825	78.25%
Androgen receptor binding	+	0.7034	70.34%
Thyroid receptor binding	+	0.6178	61.78%
Glucocorticoid receptor binding	+	0.5387	53.87%
Aromatase binding	+	0.6772	67.72%
PPAR gamma	+	0.7692	76.92%
Honey bee toxicity	-	0.7393	73.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8682	86.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.93%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.82%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.69%	97.09%
CHEMBL2535	P11166	Glucose transporter	95.77%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	95.66%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.64%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.62%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	94.60%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.88%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.22%	90.08%
CHEMBL213	P08588	Beta-1 adrenergic receptor	92.15%	95.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.45%	90.24%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.05%	97.64%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.81%	88.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.63%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.15%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.71%	89.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	87.27%	99.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.62%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.09%	99.23%
CHEMBL1781	P11387	DNA topoisomerase I	85.98%	97.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.65%	97.23%
CHEMBL3384	Q16512	Protein kinase N1	85.62%	80.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	85.03%	97.88%
CHEMBL255	P29275	Adenosine A2b receptor	84.91%	98.59%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.44%	93.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	84.16%	90.71%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	83.91%	87.16%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.11%	90.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.10%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.55%	97.50%

Plants that contains it

• Celosia argentea

Cross-Links

• PubChem: 162851643
• LOTUS: LTS0223699
• wikiData: Q105138020