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

ID: ALA4777267

Chembl Id: CHEMBL4777267

PubChem CID: 141472184

Max Phase: Preclinical

Molecular Formula: C20H17N3

Molecular Weight: 299.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nccc3c4ccccc4n(CC4CC4)c23)nc1

Standard InChI:  InChI=1S/C20H17N3/c1-2-7-18-15(5-1)16-10-12-22-19(17-6-3-4-11-21-17)20(16)23(18)13-14-8-9-14/h1-7,10-12,14H,8-9,13H2

Standard InChI Key:  LHRZXCPICXEOAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777267

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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: 299.38

Molecular Weight (Monoisotopic): 299.1422

AlogP: 4.66

#Rotatable Bonds: 3

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: 4.08

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -0.51

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