5-((3,5-dichloropyridin-4-yl)thio)-N-(4-(N-methylsulfamoyl)phenyl)-1,3,4-thiadiazole-2-carboxamide

ID: ALA5285137

Chembl Id: CHEMBL5285137

Max Phase: Preclinical

Molecular Formula: C15H11Cl2N5O3S3

Molecular Weight: 476.39

Names and Identifiers

Canonical SMILES:  CNS(=O)(=O)c1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)cc1

Standard InChI:  InChI=1S/C15H11Cl2N5O3S3/c1-18-28(24,25)9-4-2-8(3-5-9)20-13(23)14-21-22-15(27-14)26-12-10(16)6-19-7-11(12)17/h2-7,18H,1H3,(H,20,23)

Standard InChI Key:  KJAGGVMTQAJXHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285137

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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: 476.39

Molecular Weight (Monoisotopic): 474.9401

AlogP: 3.55

#Rotatable Bonds: 6

Polar Surface Area: 113.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.21

CX Basic pKa: 1.03

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -2.13

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