5-((3,5-dichloropyridin-4-yl)thio)-N-(3-(ethylsulfonyl)phenyl)-4-nitrothiophene-2-carboxamide

ID: ALA5288615

Chembl Id: CHEMBL5288615

Max Phase: Preclinical

Molecular Formula: C18H13Cl2N3O5S3

Molecular Weight: 518.43

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1

Standard InChI:  InChI=1S/C18H13Cl2N3O5S3/c1-2-31(27,28)11-5-3-4-10(6-11)22-17(24)15-7-14(23(25)26)18(29-15)30-16-12(19)8-21-9-13(16)20/h3-9H,2H2,1H3,(H,22,24)

Standard InChI Key:  CWZASMGFZPLUJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288615

   ---

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: 518.43

Molecular Weight (Monoisotopic): 516.9394

AlogP: 5.56

#Rotatable Bonds: 7

Polar Surface Area: 119.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.35

CX Basic pKa: 1.28

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -2.05

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