ID: ALA5200868

Max Phase: Preclinical

Molecular Formula: C20H18N4O6S

Molecular Weight: 442.45

Representations

Canonical SMILES:  O=C(O)CNS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2cnc3ccccc3c2)c1

Standard InChI:  InChI=1S/C20H18N4O6S/c25-18(11-22-20(28)14-8-13-4-1-2-7-17(13)21-10-14)24-15-5-3-6-16(9-15)31(29,30)23-12-19(26)27/h1-10,23H,11-12H2,(H,22,28)(H,24,25)(H,26,27)

Standard InChI Key:  UCXHKVNLDXAINZ-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: 442.45

Molecular Weight (Monoisotopic): 442.0947

AlogP: 0.97

#Rotatable Bonds: 8

Polar Surface Area: 154.56

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.55

CX Basic pKa: 3.20

CX LogP: -0.30

CX LogD: -3.07

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.88

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