ID: ALA4287288

Max Phase: Preclinical

Molecular Formula: C22H20N4O3

Molecular Weight: 388.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1nnn(CCn2c(-c3ccccc3)c(-c3ccccc3)oc2=O)c1C

Standard InChI:  InChI=1S/C22H20N4O3/c1-15-19(16(2)27)23-24-26(15)14-13-25-20(17-9-5-3-6-10-17)21(29-22(25)28)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3

Standard InChI Key:  XXFZAOQNDGHVGB-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: 388.43

Molecular Weight (Monoisotopic): 388.1535

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 82.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.02

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