N-(6-chloropyridin-2-yl)-5-((3,5-dichloropyridin-4-yl)thio)-1,3,4-thiadiazole-2-carboxamide

ID: ALA5272934

Chembl Id: CHEMBL5272934

Max Phase: Preclinical

Molecular Formula: C13H6Cl3N5OS2

Molecular Weight: 418.72

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(Cl)n1)c1nnc(Sc2c(Cl)cncc2Cl)s1

Standard InChI:  InChI=1S/C13H6Cl3N5OS2/c14-6-4-17-5-7(15)10(6)23-13-21-20-12(24-13)11(22)19-9-3-1-2-8(16)18-9/h1-5H,(H,18,19,22)

Standard InChI Key:  KIOUOEYWCXEZBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272934

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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: 418.72

Molecular Weight (Monoisotopic): 416.9079

AlogP: 4.69

#Rotatable Bonds: 4

Polar Surface Area: 80.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.07

CX Basic pKa: 1.03

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.97

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature