ID: ALA2430060

Max Phase: Preclinical

Molecular Formula: C24H14Cl2N2O4

Molecular Weight: 465.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc(O)c(-c2cc(-c3ccc(Cl)cc3)on2)cc1-c1cc(-c2ccc(Cl)cc2)on1

Standard InChI:  InChI=1S/C24H14Cl2N2O4/c25-15-5-1-13(2-6-15)23-10-19(27-31-23)17-9-18(22(30)12-21(17)29)20-11-24(32-28-20)14-3-7-16(26)8-4-14/h1-12,29-30H

Standard InChI Key:  CWNVJKLHEZOMSF-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: 465.29

Molecular Weight (Monoisotopic): 464.0331

AlogP: 7.05

#Rotatable Bonds: 4

Polar Surface Area: 92.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.61

CX Basic pKa: 0.31

CX LogP: 6.50

CX LogD: 6.29

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.47

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