N-(2,6-Dimethylphenyl)-1-phenethyl-9H-pyrido(3,4-b)indole-3-carboxamide

ID: ALA5187481

Chembl Id: CHEMBL5187481

PubChem CID: 164946714

Max Phase: Preclinical

Molecular Formula: C28H25N3O

Molecular Weight: 419.53

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(CCc2ccccc2)n1

Standard InChI:  InChI=1S/C28H25N3O/c1-18-9-8-10-19(2)26(18)31-28(32)25-17-22-21-13-6-7-14-23(21)30-27(22)24(29-25)16-15-20-11-4-3-5-12-20/h3-14,17,30H,15-16H2,1-2H3,(H,31,32)

Standard InChI Key:  JQOGXZMMKDZGQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187481

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 419.53

Molecular Weight (Monoisotopic): 419.1998

AlogP: 6.37

#Rotatable Bonds: 5

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.62

CX Basic pKa: 0.93

CX LogP: 6.79

CX LogD: 6.79

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -0.43

References

1. Yang K, Li S, Wang T, Yan X, He Q, Ning R, Xu X, Yao W, Zhang X, Yang C, Jiang M, Deng L..  (2022)  Development of an Orally Active Small-Molecule Inhibitor of Receptor Activator of Nuclear Factor-κB Ligand.,  65  (16.0): [PMID:35960655] [10.1021/acs.jmedchem.2c00081]

Source

Source(1):

• Scientific Literature