ID: ALA2430063

Max Phase: Preclinical

Molecular Formula: C22H14N4O4

Molecular Weight: 398.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc(O)c(-c2cc(-c3cccnc3)on2)cc1-c1cc(-c2cccnc2)on1

Standard InChI:  InChI=1S/C22H14N4O4/c27-19-10-20(28)16(18-9-22(30-26-18)14-4-2-6-24-12-14)7-15(19)17-8-21(29-25-17)13-3-1-5-23-11-13/h1-12,27-28H

Standard InChI Key:  CGLDUJJGKLGREL-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: 398.38

Molecular Weight (Monoisotopic): 398.1015

AlogP: 4.53

#Rotatable Bonds: 4

Polar Surface Area: 118.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.61

CX Basic pKa: 4.30

CX LogP: 2.86

CX LogD: 2.65

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.52

References

1. Juneja H, Panchbhai D, Sheikh J, Ingle V, Hadda TB.  (2013)  Synthesis, antibacterial screening, and POM analyses of novel bis-isoxazolyl/pyrazolyl-1,3-diols,  [10.1007/s00044-013-0755-5]

Source

Source(1):

• Scientific Literature