N-(24(3-(Methylsulfonyl)phenyflamino)-2-oxoethyl)-1Hindole-5-carboxamide

ID: ALA5177866

Chembl Id: CHEMBL5177866

PubChem CID: 168272624

Max Phase: Preclinical

Molecular Formula: C18H17N3O4S

Molecular Weight: 371.42

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccc3[nH]ccc3c2)c1

Standard InChI:  InChI=1S/C18H17N3O4S/c1-26(24,25)15-4-2-3-14(10-15)21-17(22)11-20-18(23)13-5-6-16-12(9-13)7-8-19-16/h2-10,19H,11H2,1H3,(H,20,23)(H,21,22)

Standard InChI Key:  WSFBNAYFAVQOBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177866

   ---

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: 371.42

Molecular Weight (Monoisotopic): 371.0940

AlogP: 1.94

#Rotatable Bonds: 5

Polar Surface Area: 108.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.98

CX Basic pKa:

CX LogP: 0.90

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.88

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