ID: ALA5205754

Max Phase: Preclinical

Molecular Formula: C15H16N2O4S2

Molecular Weight: 352.44

Representations

Canonical SMILES:  CS(=O)(=O)c1cccc(NC(=O)CNC(=O)Cc2ccsc2)c1

Standard InChI:  InChI=1S/C15H16N2O4S2/c1-23(20,21)13-4-2-3-12(8-13)17-15(19)9-16-14(18)7-11-5-6-22-10-11/h2-6,8,10H,7,9H2,1H3,(H,16,18)(H,17,19)

Standard InChI Key:  QCIDVBGZPINRJV-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: 352.44

Molecular Weight (Monoisotopic): 352.0551

AlogP: 1.45

#Rotatable Bonds: 6

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa:

CX LogP: 0.56

CX LogD: 0.56

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -2.70

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