5-(1-(3-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl)-4-(p-tolyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

ID: ALA5270699

Chembl Id: CHEMBL5270699

Max Phase: Preclinical

Molecular Formula: C26H19N5OS

Molecular Weight: 449.54

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2c(-c3cc4c([nH]c5ccccc54)c(-c4cccc(O)c4)n3)n[nH]c2=S)cc1

Standard InChI:  InChI=1S/C26H19N5OS/c1-15-9-11-17(12-10-15)31-25(29-30-26(31)33)22-14-20-19-7-2-3-8-21(19)27-24(20)23(28-22)16-5-4-6-18(32)13-16/h2-14,27,32H,1H3,(H,30,33)

Standard InChI Key:  GZYOWXDJOGQSKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270699

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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: 449.54

Molecular Weight (Monoisotopic): 449.1310

AlogP: 6.31

#Rotatable Bonds: 3

Polar Surface Area: 82.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.15

CX Basic pKa: 1.27

CX LogP: 6.59

CX LogD: 6.20

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.78

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