N-(2-((3-(Methylsulfonyl)phenyl)amino)-2-oxoethyl)benzo[b]thiophene-5-carboxamide

ID: ALA5177651

Chembl Id: CHEMBL5177651

PubChem CID: 168277401

Max Phase: Preclinical

Molecular Formula: C18H16N2O4S2

Molecular Weight: 388.47

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccc3sccc3c2)c1

Standard InChI:  InChI=1S/C18H16N2O4S2/c1-26(23,24)15-4-2-3-14(10-15)20-17(21)11-19-18(22)13-5-6-16-12(9-13)7-8-25-16/h2-10H,11H2,1H3,(H,19,22)(H,20,21)

Standard InChI Key:  MAWAKAULEYRAFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177651

   ---

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: 388.47

Molecular Weight (Monoisotopic): 388.0551

AlogP: 2.67

#Rotatable Bonds: 5

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.98

CX Basic pKa:

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -2.36

References

1. Sánchez-Morales A, Biçer A, Panagiotopoulos V, Crecente-Garcia S, Benaiges C, Bayod S, Luís Hernández J, Busqué F, Matsoukas MT, Pérez-Riba M, Alibés R..  (2022)  Design and synthesis of a novel non peptide CN-NFATc signaling inhibitor for tumor suppression in triple negative breast cancer.,  238  [PMID:35700596] [10.1016/j.ejmech.2022.114514]

Source

Source(1):

• Scientific Literature