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

ID: ALA5271884

Chembl Id: CHEMBL5271884

Max Phase: Preclinical

Molecular Formula: C17H12Cl2N4O4S3

Molecular Weight: 503.41

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H12Cl2N4O4S3/c1-30(20,27)10-4-2-3-9(5-10)22-16(24)14-6-13(23(25)26)17(28-14)29-15-11(18)7-21-8-12(15)19/h2-8,20H,1H3,(H,22,24)

Standard InChI Key:  FULMECFHGAOBIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271884

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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: 503.41

Molecular Weight (Monoisotopic): 501.9398

AlogP: 5.80

#Rotatable Bonds: 6

Polar Surface Area: 126.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa: 2.01

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -1.68

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