ID: ALA4280476

Max Phase: Preclinical

Molecular Formula: C32H25ClN4O4S

Molecular Weight: 597.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C32H25ClN4O4S/c1-22-12-18-27(19-13-22)42(39,40)31-29(24-14-16-26(33)17-15-24)37(35-34-31)21-20-36-28(23-8-4-2-5-9-23)30(41-32(36)38)25-10-6-3-7-11-25/h2-19H,20-21H2,1H3

Standard InChI Key:  JBZWILFABWQUKR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 597.10

Molecular Weight (Monoisotopic): 596.1285

AlogP: 6.53

#Rotatable Bonds: 8

Polar Surface Area: 99.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.90

CX LogD: 6.90

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -1.19

References

1. Ramírez-Villalva A, González-Calderón D, Rojas-García RI, González-Romero C, Tamaríz-Mascarúa J, Morales-Rodríguez M, Zavala-Segovia N, Fuentes-Benítes A..  (2017)  Synthesis and antifungal activity of novel oxazolidin-2-one-linked 1,2,3-triazole derivatives.,  8  (12): [PMID:30108741] [10.1039/C7MD00442G]

Source

Source(1):

• Scientific Literature