5-(3,5-Dichloro-pyridin-4-ylsulfanyl)-4-nitro-thiophene-2-carboxylic acid (3-methyl-1,1-dioxo-2,3-dihydro-1H-1lambda(6)-benzo[b]thiophen-6-yl)-amide

ID: ALA4127188

Chembl Id: CHEMBL4127188

PubChem CID: 126559339

Max Phase: Preclinical

Molecular Formula: C19H13Cl2N3O5S3

Molecular Weight: 530.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H13Cl2N3O5S3/c1-9-8-32(28,29)16-4-10(2-3-11(9)16)23-18(25)15-5-14(24(26)27)19(30-15)31-17-12(20)6-22-7-13(17)21/h2-7,9H,8H2,1H3,(H,23,25)

Standard InChI Key:  YEZAUTQLDFTNCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4127188

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.44

Molecular Weight (Monoisotopic): 528.9394

AlogP: 5.65

#Rotatable Bonds: 5

Polar Surface Area: 119.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.32

CX Basic pKa: 1.28

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -1.31

References

1. Wu J, Kumar S, Wang F, Wang H, Chen L, Arsenault P, Mattern M, Weinstock J..  (2018)  Chemical Approaches to Intervening in Ubiquitin Specific Protease 7 (USP7) Function for Oncology and Immune Oncology Therapies.,  61  (2): [PMID:28768102] [10.1021/acs.jmedchem.7b00498]

2. 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