6-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-[1,2,4]triazolo[4,3-d][1,2,3,4]thiatriazole

ID: ALA5280962

Chembl Id: CHEMBL5280962

Max Phase: Preclinical

Molecular Formula: C19H11N7S

Molecular Weight: 369.41

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc(-c3nnc4snnn34)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C19H11N7S/c1-2-6-11(7-3-1)16-17-13(12-8-4-5-9-14(12)20-17)10-15(21-16)18-22-23-19-26(18)24-25-27-19/h1-10,20H

Standard InChI Key:  UMCCEDBWUFHPRP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280962

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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: 369.41

Molecular Weight (Monoisotopic): 369.0797

AlogP: 3.94

#Rotatable Bonds: 2

Polar Surface Area: 84.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.41

CX Basic pKa:

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 6

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.09

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