ID: ALA4279360

Max Phase: Preclinical

Molecular Formula: C32H24N4O3

Molecular Weight: 512.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccccc1)c1nnn(CCn2c(-c3ccccc3)c(-c3ccccc3)oc2=O)c1-c1ccccc1

Standard InChI:  InChI=1S/C32H24N4O3/c37-30(25-17-9-3-10-18-25)27-28(23-13-5-1-6-14-23)36(34-33-27)22-21-35-29(24-15-7-2-8-16-24)31(39-32(35)38)26-19-11-4-12-20-26/h1-20H,21-22H2

Standard InChI Key:  GEOVKPYOTISRKC-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: 512.57

Molecular Weight (Monoisotopic): 512.1848

AlogP: 5.97

#Rotatable Bonds: 8

Polar Surface Area: 82.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.08

CX LogD: 6.08

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.70

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