3-(4-chlorophenyl)-4-(2-(4-fluorophenyl)-4,5-diphenyl-1H-imidazol-1-yl)-1H-1,2,4-triazole-5(4H)-thione

ID: ALA4589922

Chembl Id: CHEMBL4589922

PubChem CID: 155568404

Max Phase: Preclinical

Molecular Formula: C29H19ClFN5S

Molecular Weight: 524.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1

Standard InChI:  InChI=1S/C29H19ClFN5S/c30-23-15-11-22(12-16-23)28-33-34-29(37)36(28)35-26(20-9-5-2-6-10-20)25(19-7-3-1-4-8-19)32-27(35)21-13-17-24(31)18-14-21/h1-18H,(H,34,37)

Standard InChI Key:  NNNCFWZARULROO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4589922

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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: 524.02

Molecular Weight (Monoisotopic): 523.1034

AlogP: 7.91

#Rotatable Bonds: 5

Polar Surface Area: 51.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.02

CX Basic pKa: 2.70

CX LogP: 8.18

CX LogD: 7.72

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.20

References

1. Gao F, Wang T, Xiao J, Huang G..  (2019)  Antibacterial activity study of 1,2,4-triazole derivatives.,  173  [PMID:31009913] [10.1016/j.ejmech.2019.04.043]

Source

Source(1):

• Scientific Literature