ID: ALA5182052

Max Phase: Preclinical

Molecular Formula: C18H19N3O7S

Molecular Weight: 421.43

Representations

Canonical SMILES:  O=C(O)CNS(=O)(=O)c1cccc(NC(=O)CNC(=O)OCc2ccccc2)c1

Standard InChI:  InChI=1S/C18H19N3O7S/c22-16(10-19-18(25)28-12-13-5-2-1-3-6-13)21-14-7-4-8-15(9-14)29(26,27)20-11-17(23)24/h1-9,20H,10-12H2,(H,19,25)(H,21,22)(H,23,24)

Standard InChI Key:  XVNFXIWHOZYYRM-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: 421.43

Molecular Weight (Monoisotopic): 421.0944

AlogP: 0.91

#Rotatable Bonds: 9

Polar Surface Area: 150.90

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.73

CX Basic pKa:

CX LogP: 0.76

CX LogD: -2.74

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.55

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