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

ID: ALA4744295

Chembl Id: CHEMBL4744295

PubChem CID: 141187505

Max Phase: Preclinical

Molecular Formula: C23H17N3

Molecular Weight: 335.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1

Standard InChI:  InChI=1S/C23H17N3/c1-2-8-17(9-3-1)16-26-21-12-5-4-10-18(21)19-13-15-25-22(23(19)26)20-11-6-7-14-24-20/h1-15H,16H2

Standard InChI Key:  OFNSJOLRFUBTHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744295

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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: 335.41

Molecular Weight (Monoisotopic): 335.1422

AlogP: 5.30

#Rotatable Bonds: 3

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: 3.36

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.55

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