ID: ALA2430061

Max Phase: Preclinical

Molecular Formula: C26H20N2O4

Molecular Weight: 424.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cc(-c3cc(-c4cc(-c5ccc(C)cc5)on4)c(O)cc3O)no2)cc1

Standard InChI:  InChI=1S/C26H20N2O4/c1-15-3-7-17(8-4-15)25-12-21(27-31-25)19-11-20(24(30)14-23(19)29)22-13-26(32-28-22)18-9-5-16(2)6-10-18/h3-14,29-30H,1-2H3

Standard InChI Key:  KGYVNUPNIIETTK-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: 424.46

Molecular Weight (Monoisotopic): 424.1423

AlogP: 6.36

#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: 0.35

CX LogP: 6.32

CX LogD: 6.11

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -0.38

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