N-(2-(2-chloro-5-(N-(4-chlorophenyl)sulfamoyl)phenylamino)-2-oxoethyl)-5-methylthiophene-2-carboxamide

ID: ALA5174163

Chembl Id: CHEMBL5174163

Cas Number: 854358-28-4

PubChem CID: 4848431

Max Phase: Preclinical

Molecular Formula: C20H17Cl2N3O4S2

Molecular Weight: 498.41

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)s1

Standard InChI:  InChI=1S/C20H17Cl2N3O4S2/c1-12-2-9-18(30-12)20(27)23-11-19(26)24-17-10-15(7-8-16(17)22)31(28,29)25-14-5-3-13(21)4-6-14/h2-10,25H,11H2,1H3,(H,23,27)(H,24,26)

Standard InChI Key:  JFTIBWFVEQKHMS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174163

   N-[2-[2-chloro-5-[(4-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-5-methylthiophene-2-carboxamide

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: 498.41

Molecular Weight (Monoisotopic): 497.0038

AlogP: 4.53

#Rotatable Bonds: 7

Polar Surface Area: 104.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.75

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -2.48

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