1,2-bis(5-([1,1'-biphenyl]-2-yl)-4H-1,2,4-triazol-3-yl)disulfane

ID: ALA4865016

Chembl Id: CHEMBL4865016

PubChem CID: 164624541

Max Phase: Preclinical

Molecular Formula: C28H20N6S2

Molecular Weight: 504.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1

Standard InChI:  InChI=1S/C28H20N6S2/c1-3-11-19(12-4-1)21-15-7-9-17-23(21)25-29-27(33-31-25)35-36-28-30-26(32-34-28)24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-18H,(H,29,31,33)(H,30,32,34)

Standard InChI Key:  GXWRXZRJMKEHCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4865016

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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: 504.64

Molecular Weight (Monoisotopic): 504.1191

AlogP: 7.39

#Rotatable Bonds: 7

Polar Surface Area: 83.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.14

CX Basic pKa: 1.56

CX LogP: 7.13

CX LogD: 6.67

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.36

References

1. Zhou W, Xu C, Dong G, Qiao H, Yang J, Liu H, Ding L, Sun K, Zhao W..  (2021)  Development of phenyltriazole thiol-based derivatives as highly potent inhibitors of DCN1-UBC12 interaction.,  217  [PMID:33756127] [10.1016/j.ejmech.2021.113326]

Source

Source(1):

• Scientific Literature