5-((3,5-dichloropyridin-4-yl)thio)-N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-nitrothiophene-2-carboxamide

ID: ALA5276074

Chembl Id: CHEMBL5276074

Max Phase: Preclinical

Molecular Formula: C15H13Cl2N3O5S3

Molecular Weight: 482.39

Names and Identifiers

Canonical SMILES:  O=C(NC1CCS(=O)(=O)CC1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1

Standard InChI:  InChI=1S/C15H13Cl2N3O5S3/c16-9-6-18-7-10(17)13(9)27-15-11(20(22)23)5-12(26-15)14(21)19-8-1-3-28(24,25)4-2-8/h5-8H,1-4H2,(H,19,21)

Standard InChI Key:  XKOMJOIKEWTWMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276074

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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: 482.39

Molecular Weight (Monoisotopic): 480.9394

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 119.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.38

CX Basic pKa: 1.29

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.75

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