CJ-15,208

Details

• Internal ID: 751e8eb7-0e53-4a6b-8884-3452597688ee
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• InChI: InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28?,29-,30+/m0/s1
• InChI Key: GIZJWWQFOGQPRY-PNOBFKRHSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₅N₅O₄
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.26890461 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8720	87.20%
Caco-2	-	0.8495	84.95%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6952	69.52%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7426	74.26%
BSEP inhibitior	+	0.9914	99.14%
P-glycoprotein inhibitior	+	0.8902	89.02%
P-glycoprotein substrate	+	0.5898	58.98%
CYP3A4 substrate	+	0.6437	64.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7750	77.50%
CYP3A4 inhibition	+	0.5618	56.18%
CYP2C9 inhibition	+	0.5439	54.39%
CYP2C19 inhibition	-	0.5342	53.42%
CYP2D6 inhibition	-	0.9177	91.77%
CYP1A2 inhibition	-	0.8489	84.89%
CYP2C8 inhibition	-	0.7486	74.86%
CYP inhibitory promiscuity	-	0.5604	56.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6965	69.65%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9704	97.04%
Skin irritation	-	0.7965	79.65%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8046	80.46%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5949	59.49%
skin sensitisation	-	0.9236	92.36%
Respiratory toxicity	+	0.9556	95.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6089	60.89%
Acute Oral Toxicity (c)	III	0.6494	64.94%
Estrogen receptor binding	+	0.6353	63.53%
Androgen receptor binding	-	0.4924	49.24%
Thyroid receptor binding	-	0.5342	53.42%
Glucocorticoid receptor binding	+	0.5977	59.77%
Aromatase binding	-	0.6783	67.83%
PPAR gamma	+	0.7473	74.73%
Honey bee toxicity	-	0.8709	87.09%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8493	84.93%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL237	P41145	Kappa opioid receptor	3.8 nM; 29 nM	Ki; Ki	via Super-PRED; via Super-PRED
CHEMBL233	P35372	Mu opioid receptor	25 nM; 21 nM	IC50; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.17%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.76%	96.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	93.21%	90.71%
CHEMBL1902	P62942	FK506-binding protein 1A	92.95%	97.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.83%	90.08%
CHEMBL1978	P11511	Cytochrome P450 19A1	92.80%	91.76%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.99%	88.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.31%	91.49%
CHEMBL5805	Q9NR97	Toll-like receptor 8	91.04%	96.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.90%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.76%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	90.43%	92.97%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.79%	92.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.53%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.65%	93.03%
CHEMBL3202	P48147	Prolyl endopeptidase	86.54%	90.65%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.21%	92.62%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	85.55%	91.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.18%	94.45%
CHEMBL217	P14416	Dopamine D2 receptor	84.36%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.63%	93.99%
CHEMBL228	P31645	Serotonin transporter	83.30%	95.51%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.76%	82.38%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.47%	92.12%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.16%	99.18%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.69%	95.56%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.56%	87.50%
CHEMBL1293287	P14735	Insulin-degrading enzyme	80.20%	88.10%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.15%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11050118
• LOTUS: LTS0099954
• wikiData: Q77573864