4-Ethyl-N-(2-((3-(methylsulfonyl)phenyl)amino)-2-oxoethyl)benzamide

ID: ALA5204067

Chembl Id: CHEMBL5204067

PubChem CID: 168293815

Max Phase: Preclinical

Molecular Formula: C18H20N2O4S

Molecular Weight: 360.44

Names and Identifiers

Canonical SMILES:  CCc1ccc(C(=O)NCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1

Standard InChI:  InChI=1S/C18H20N2O4S/c1-3-13-7-9-14(10-8-13)18(22)19-12-17(21)20-15-5-4-6-16(11-15)25(2,23)24/h4-11H,3,12H2,1-2H3,(H,19,22)(H,20,21)

Standard InChI Key:  BXCIGNMDXZNAJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204067

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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: 360.44

Molecular Weight (Monoisotopic): 360.1144

AlogP: 2.02

#Rotatable Bonds: 6

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

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: 1.76

CX LogD: 1.76

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: -1.99

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