4-(1-(3-(4-chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)-4,5-diphenyl-1H-imidazol-2-yl)benzonitrile

ID: ALA4562349

Chembl Id: CHEMBL4562349

PubChem CID: 155558926

Max Phase: Preclinical

Molecular Formula: C30H19ClN6S

Molecular Weight: 531.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1

Standard InChI:  InChI=1S/C30H19ClN6S/c31-25-17-15-24(16-18-25)29-34-35-30(38)37(29)36-27(22-9-5-2-6-10-22)26(21-7-3-1-4-8-21)33-28(36)23-13-11-20(19-32)12-14-23/h1-18H,(H,35,38)

Standard InChI Key:  QAKDUVGEXBKQDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4562349

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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: 531.04

Molecular Weight (Monoisotopic): 530.1080

AlogP: 7.64

#Rotatable Bonds: 5

Polar Surface Area: 75.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.02

CX Basic pKa: 2.64

CX LogP: 7.90

CX LogD: 7.44

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.22

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