CID 49832320

Details

• Internal ID: 3da900e1-252e-4c2e-8ef7-0d2db1e2a2d5
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: 36-chloro-32-hydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-23,33(38),34,36-tetraene-2,9,12,19,26,29-hexone
• SMILES (Canonical): CC1C(=O)N2C(CCCN2)C(=O)N3C(CC4(C3NC5=C4C=CC(=C5)Cl)O)C(=O)NC(C(=O)N6C(CCC=N6)C(=O)N7C(CCCN7)C(=O)N1C)C(C)C
• SMILES (Isomeric): CC1C(=O)N2C(CCCN2)C(=O)N3C(CC4(C3NC5=C4C=CC(=C5)Cl)O)C(=O)NC(C(=O)N6C(CCC=N6)C(=O)N7C(CCCN7)C(=O)N1C)C(C)C
• InChI: InChI=1S/C35H47ClN10O7/c1-18(2)27-33(52)46-25(10-7-15-39-46)32(51)45-23(8-5-14-38-45)30(49)42(4)19(3)29(48)44-24(9-6-13-37-44)31(50)43-26(28(47)41-27)17-35(53)21-12-11-20(36)16-22(21)40-34(35)43/h11-12,15-16,18-19,23-27,34,37-38,40,53H,5-10,13-14,17H2,1-4H3,(H,41,47)
• InChI Key: FGMCUFNEUQEQNL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₇ClN₁₀O₇
• Molecular Weight: 755.30 g/mol
• Exact Mass: 754.3317716 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.15
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8755	87.55%
Caco-2	-	0.8517	85.17%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6620	66.20%
OATP2B1 inhibitior	-	0.7197	71.97%
OATP1B1 inhibitior	+	0.8521	85.21%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9627	96.27%
P-glycoprotein inhibitior	+	0.7525	75.25%
P-glycoprotein substrate	+	0.7746	77.46%
CYP3A4 substrate	+	0.7269	72.69%
CYP2C9 substrate	-	0.6050	60.50%
CYP2D6 substrate	-	0.8399	83.99%
CYP3A4 inhibition	-	0.6999	69.99%
CYP2C9 inhibition	-	0.5367	53.67%
CYP2C19 inhibition	-	0.5604	56.04%
CYP2D6 inhibition	-	0.8253	82.53%
CYP1A2 inhibition	-	0.8094	80.94%
CYP2C8 inhibition	+	0.6463	64.63%
CYP inhibitory promiscuity	-	0.7970	79.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5335	53.35%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9245	92.45%
Skin irritation	-	0.7695	76.95%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.5734	57.34%
Human Ether-a-go-go-Related Gene inhibition	-	0.4175	41.75%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8289	82.89%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6586	65.86%
Acute Oral Toxicity (c)	III	0.5807	58.07%
Estrogen receptor binding	+	0.8123	81.23%
Androgen receptor binding	+	0.7677	76.77%
Thyroid receptor binding	+	0.6428	64.28%
Glucocorticoid receptor binding	+	0.6763	67.63%
Aromatase binding	+	0.6162	61.62%
PPAR gamma	+	0.7737	77.37%
Honey bee toxicity	-	0.7697	76.97%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.6789	67.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.17%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.69%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.95%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.44%	95.56%
CHEMBL4208	P20618	Proteasome component C5	93.27%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.03%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.83%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.66%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.93%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.19%	90.08%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.85%	97.31%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.73%	86.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.64%	94.75%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	90.48%	85.00%
CHEMBL3384	Q16512	Protein kinase N1	90.36%	80.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.13%	95.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.57%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.38%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.80%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.30%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.99%	93.65%
CHEMBL2000	P03952	Plasma kallikrein	86.49%	93.92%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.95%	91.03%
CHEMBL217	P14416	Dopamine D2 receptor	85.52%	95.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.22%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.08%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.39%	89.62%
CHEMBL2443	P49862	Kallikrein 7	83.21%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.18%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.98%	98.05%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.50%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.88%	88.56%
CHEMBL220	P22303	Acetylcholinesterase	80.73%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.43%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.03%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49832320
• LOTUS: LTS0025529
• wikiData: Q75056998