ID: ALA5202778

Max Phase: Preclinical

Molecular Formula: C17H20N2O3S

Molecular Weight: 332.43

Representations

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

Standard InChI:  InChI=1S/C17H20N2O3S/c1-3-13-7-9-15(10-8-13)17(20)19-16-6-4-5-14(11-16)12-18-23(2,21)22/h4-11,18H,3,12H2,1-2H3,(H,19,20)

Standard InChI Key:  DXLPVCVJJQWQFC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 332.43

Molecular Weight (Monoisotopic): 332.1195

AlogP: 2.55

#Rotatable Bonds: 6

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.69

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