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

ID: ALA4743955

Chembl Id: CHEMBL4743955

PubChem CID: 141472191

Max Phase: Preclinical

Molecular Formula: C18H15N3

Molecular Weight: 273.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c2ccccc2c2ccnc(-c3ccccn3)c21

Standard InChI:  InChI=1S/C18H15N3/c1-2-21-16-9-4-3-7-13(16)14-10-12-20-17(18(14)21)15-8-5-6-11-19-15/h3-12H,2H2,1H3

Standard InChI Key:  MUQXMFODCOGCJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4743955

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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: 273.34

Molecular Weight (Monoisotopic): 273.1266

AlogP: 4.27

#Rotatable Bonds: 2

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.37

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: -0.46

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