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

ID: ALA5196125

Chembl Id: CHEMBL5196125

PubChem CID: 168288942

Max Phase: Preclinical

Molecular Formula: C18H16N2O4S2

Molecular Weight: 388.47

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2csc3ccccc23)c1

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

Standard InChI Key:  WUBQFCPSYHUDAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5196125

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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: 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: 12.99

CX Basic pKa:

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -2.27

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