3-(3-(5-(methylthio)-1,3,4-oxadiazol-2-yl)-9H-pyrido[3,4-b]indol-1-yl)phenol

ID: ALA5279607

Chembl Id: CHEMBL5279607

Max Phase: Preclinical

Molecular Formula: C20H14N4O2S

Molecular Weight: 374.43

Names and Identifiers

Canonical SMILES:  CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3cccc(O)c3)n2)o1

Standard InChI:  InChI=1S/C20H14N4O2S/c1-27-20-24-23-19(26-20)16-10-14-13-7-2-3-8-15(13)21-18(14)17(22-16)11-5-4-6-12(25)9-11/h2-10,21,25H,1H3

Standard InChI Key:  LITMQDLUIVKXHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279607

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.43

Molecular Weight (Monoisotopic): 374.0837

AlogP: 4.86

#Rotatable Bonds: 3

Polar Surface Area: 87.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.58

CX Basic pKa: ┄

CX LogP: 4.31

CX LogD: 4.30

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.60

References

1. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature