ID: ALA4285606

Max Phase: Preclinical

Molecular Formula: C32H26N4O4S

Molecular Weight: 562.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H26N4O4S/c1-23-17-19-27(20-18-23)41(38,39)31-29(25-13-7-3-8-14-25)36(34-33-31)22-21-35-28(24-11-5-2-6-12-24)30(40-32(35)37)26-15-9-4-10-16-26/h2-20H,21-22H2,1H3

Standard InChI Key:  CZIJOVLKLAEXQS-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: 562.65

Molecular Weight (Monoisotopic): 562.1675

AlogP: 5.88

#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: 6.30

CX LogD: 6.30

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -1.05

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