ID: ALA5169982

Max Phase: Preclinical

Molecular Formula: C16H17N3O6S2

Molecular Weight: 411.46

Representations

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

Standard InChI:  InChI=1S/C16H17N3O6S2/c20-14(6-11-4-5-26-10-11)17-8-15(21)19-12-2-1-3-13(7-12)27(24,25)18-9-16(22)23/h1-5,7,10,18H,6,8-9H2,(H,17,20)(H,19,21)(H,22,23)

Standard InChI Key:  FICINBHXDRZBKQ-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: 411.46

Molecular Weight (Monoisotopic): 411.0559

AlogP: 0.41

#Rotatable Bonds: 9

Polar Surface Area: 141.67

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.73

CX Basic pKa:

CX LogP: 0.03

CX LogD: -3.47

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -2.36

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