9-phenethyl-1-(pyridin-2-yl)-9H-pyrido[3,4-b]indole

ID: ALA4796830

Chembl Id: CHEMBL4796830

PubChem CID: 141472196

Max Phase: Preclinical

Molecular Formula: C24H19N3

Molecular Weight: 349.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CCn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1

Standard InChI:  InChI=1S/C24H19N3/c1-2-8-18(9-3-1)14-17-27-22-12-5-4-10-19(22)20-13-16-26-23(24(20)27)21-11-6-7-15-25-21/h1-13,15-16H,14,17H2

Standard InChI Key:  RNWDPZQOSZEAIC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4796830

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 349.44

Molecular Weight (Monoisotopic): 349.1579

AlogP: 5.49

#Rotatable Bonds: 4

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.37

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -0.49

References

1. Lu X,Liu YC,Orvig C,Liang H,Chen ZF.  (2020)  Discovery of a Copper-Based Mcl-1 Inhibitor as an Effective Antitumor Agent.,  63  (17): [PMID:32794745] [10.1021/acs.jmedchem.9b02047]

Source

Source(1):

• Scientific Literature