ID: ALA5200453

Max Phase: Preclinical

Molecular Formula: C14H16N2O3S2

Molecular Weight: 324.43

Representations

Canonical SMILES:  CS(=O)(=O)NCc1cccc(NC(=O)Cc2ccsc2)c1

Standard InChI:  InChI=1S/C14H16N2O3S2/c1-21(18,19)15-9-11-3-2-4-13(7-11)16-14(17)8-12-5-6-20-10-12/h2-7,10,15H,8-9H2,1H3,(H,16,17)

Standard InChI Key:  MDVFVWOXQKFGJC-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: 324.43

Molecular Weight (Monoisotopic): 324.0602

AlogP: 1.98

#Rotatable Bonds: 6

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: 1.27

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -2.59

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