ID: ALA5181607

Max Phase: Preclinical

Molecular Formula: C17H16N2O3S2

Molecular Weight: 360.46

Representations

Canonical SMILES:  CS(=O)(=O)NCc1cccc(NC(=O)c2csc3ccccc23)c1

Standard InChI:  InChI=1S/C17H16N2O3S2/c1-24(21,22)18-10-12-5-4-6-13(9-12)19-17(20)15-11-23-16-8-3-2-7-14(15)16/h2-9,11,18H,10H2,1H3,(H,19,20)

Standard InChI Key:  IPRWDDRGVGTVQW-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: 360.46

Molecular Weight (Monoisotopic): 360.0602

AlogP: 3.20

#Rotatable Bonds: 5

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 4

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: 2.38

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -2.00

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