N-(24(3-(Methylsulfonyl)phenypamino)-2-oxoethyl)-2-naphthamide

ID: ALA5180610

Chembl Id: CHEMBL5180610

PubChem CID: 168275549

Max Phase: Preclinical

Molecular Formula: C20H18N2O4S

Molecular Weight: 382.44

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccc3ccccc3c2)c1

Standard InChI:  InChI=1S/C20H18N2O4S/c1-27(25,26)18-8-4-7-17(12-18)22-19(23)13-21-20(24)16-10-9-14-5-2-3-6-15(14)11-16/h2-12H,13H2,1H3,(H,21,24)(H,22,23)

Standard InChI Key:  ALIXWMXCQSVATQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180610

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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: 382.44

Molecular Weight (Monoisotopic): 382.0987

AlogP: 2.61

#Rotatable Bonds: 5

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: 12.98

CX Basic pKa:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.77

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