5-((3,5-dichloropyridin-4-yl)thio)-N-(1,1-dioxidooctahydrothiopyrano[2,3-c]pyran-4-yl)-4-nitrothiophene-2-carboxamide

ID: ALA5285749

Chembl Id: CHEMBL5285749

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O6S3

Molecular Weight: 538.46

Names and Identifiers

Canonical SMILES:  O=C(NC1CCS(=O)(=O)C2COCCC12)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1

Standard InChI:  InChI=1S/C18H17Cl2N3O6S3/c19-10-6-21-7-11(20)16(10)31-18-13(23(25)26)5-14(30-18)17(24)22-12-2-4-32(27,28)15-8-29-3-1-9(12)15/h5-7,9,12,15H,1-4,8H2,(H,22,24)

Standard InChI Key:  GXVDERIGDLIESV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285749

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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: 538.46

Molecular Weight (Monoisotopic): 536.9657

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 128.50

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa: 1.29

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.95

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