5-((3,5-dichloropyridin-4-yl)thio)-N-(1-imino-3-methyl-1-oxido-2,3-dihydro-1H-1l4-benzo[b]thiophen-6-yl)-4-nitrothiophene-2-carboxamide

ID: ALA5273899

Chembl Id: CHEMBL5273899

Max Phase: Preclinical

Molecular Formula: C19H14Cl2N4O4S3

Molecular Weight: 529.45

Names and Identifiers

Canonical SMILES:  CC1CS(=N)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21

Standard InChI:  InChI=1S/C19H14Cl2N4O4S3/c1-9-8-32(22,29)16-4-10(2-3-11(9)16)24-18(26)15-5-14(25(27)28)19(30-15)31-17-12(20)6-23-7-13(17)21/h2-7,9,22H,8H2,1H3,(H,24,26)

Standard InChI Key:  OZSIXGYRVPWENG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273899

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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: 529.45

Molecular Weight (Monoisotopic): 527.9554

AlogP: 6.28

#Rotatable Bonds: 5

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: 12.51

CX Basic pKa: 2.08

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -1.32

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