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

ID: ALA5289526

Chembl Id: CHEMBL5289526

Max Phase: Preclinical

Molecular Formula: C19H13Cl2N3O5S3

Molecular Weight: 530.44

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(S(=O)(=O)C2CC2)c1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1

Standard InChI:  InChI=1S/C19H13Cl2N3O5S3/c20-13-8-22-9-14(21)17(13)31-19-15(24(26)27)7-16(30-19)18(25)23-10-2-1-3-12(6-10)32(28,29)11-4-5-11/h1-3,6-9,11H,4-5H2,(H,23,25)

Standard InChI Key:  NFIXFXYYBMRUQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289526

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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: 530.44

Molecular Weight (Monoisotopic): 528.9394

AlogP: 5.70

#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: 12.34

CX Basic pKa: 1.28

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.84

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