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

ID: ALA4125949

Chembl Id: CHEMBL4125949

PubChem CID: 126559338

Max Phase: Preclinical

Molecular Formula: C18H11Cl2N3O5S3

Molecular Weight: 516.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)S(=O)(=O)CC2)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1

Standard InChI:  InChI=1S/C18H11Cl2N3O5S3/c19-11-7-21-8-12(20)16(11)30-18-13(23(25)26)6-14(29-18)17(24)22-10-2-1-9-3-4-31(27,28)15(9)5-10/h1-2,5-8H,3-4H2,(H,22,24)

Standard InChI Key:  IUTJYVLTNFOIJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4125949

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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: 516.41

Molecular Weight (Monoisotopic): 514.9238

AlogP: 5.09

#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: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.57

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