ID: ALA4096018

Max Phase: Preclinical

Molecular Formula: C32H28N2O4

Molecular Weight: 504.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3cc(C)cc(C)c3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1

Standard InChI:  InChI=1S/C32H28N2O4/c1-20-5-9-24(10-6-20)31-30(25-16-21(2)15-22(3)17-25)32(35)28-18-26(34(36)37)11-14-29(28)33(31)19-23-7-12-27(38-4)13-8-23/h5-18H,19H2,1-4H3

Standard InChI Key:  GJKGNJQRZAAJGA-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: 504.59

Molecular Weight (Monoisotopic): 504.2049

AlogP: 7.23

#Rotatable Bonds: 6

Polar Surface Area: 74.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.80

CX LogD: 7.80

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.86

References

1. Miliutina M, Ejaz SA, Khan SU, Iaroshenko VO, Villinger A, Iqbal J, Langer P..  (2017)  Synthesis, alkaline phosphatase inhibition studies and molecular docking of novel derivatives of 4-quinolones.,  126  [PMID:27907877] [10.1016/j.ejmech.2016.11.036]

Source

Source(1):

• Scientific Literature