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

ID: ALA4467381

Chembl Id: CHEMBL4467381

PubChem CID: 155532624

Max Phase: Preclinical

Molecular Formula: C29H19BrClN5S

Molecular Weight: 584.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  S=c1[nH]nc(-c2ccc(Cl)cc2)n1-n1c(-c2ccc(Br)cc2)nc(-c2ccccc2)c1-c1ccccc1

Standard InChI:  InChI=1S/C29H19BrClN5S/c30-23-15-11-21(12-16-23)27-32-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)35(27)36-28(33-34-29(36)37)22-13-17-24(31)18-14-22/h1-18H,(H,34,37)

Standard InChI Key:  TYCTUQCDFNUKME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4467381

   ---

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: 584.93

Molecular Weight (Monoisotopic): 583.0233

AlogP: 8.53

#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: 2.66

CX LogP: 8.81

CX LogD: 8.35

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -1.07

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