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

ID: ALA4758555

Chembl Id: CHEMBL4758555

PubChem CID: 141472185

Max Phase: Preclinical

Molecular Formula: C23H16FN3

Molecular Weight: 353.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1

Standard InChI:  InChI=1S/C23H16FN3/c24-17-10-8-16(9-11-17)15-27-21-7-2-1-5-18(21)19-12-14-26-22(23(19)27)20-6-3-4-13-25-20/h1-14H,15H2

Standard InChI Key:  SURFEUUSNHJGEN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4758555

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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: 353.40

Molecular Weight (Monoisotopic): 353.1328

AlogP: 5.44

#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: 5.17

CX LogD: 5.17

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -0.85

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