5-((3-bromo-5-chloropyridin-4-yl)thio)-N-(1,1-dioxidobenzo[b]thiophen-6-yl)-1,3,4-thiadiazole-2-carboxamide

ID: ALA5287788

Chembl Id: CHEMBL5287788

Max Phase: Preclinical

Molecular Formula: C16H8BrClN4O3S3

Molecular Weight: 515.82

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1nnc(Sc2c(Cl)cncc2Br)s1

Standard InChI:  InChI=1S/C16H8BrClN4O3S3/c17-10-6-19-7-11(18)13(10)26-16-22-21-15(27-16)14(23)20-9-2-1-8-3-4-28(24,25)12(8)5-9/h1-7H,(H,20,23)

Standard InChI Key:  JAVNFNPYQLEMJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287788

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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: 515.82

Molecular Weight (Monoisotopic): 513.8630

AlogP: 4.51

#Rotatable Bonds: 4

Polar Surface Area: 101.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.14

CX Basic pKa: 1.08

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.58

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