ID: ALA4076852

Max Phase: Preclinical

Molecular Formula: C31H26N2O5

Molecular Weight: 506.56

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H26N2O5/c1-20-4-8-23(9-5-20)30-29(22-10-15-26(38-3)16-11-22)31(34)27-18-24(33(35)36)12-17-28(27)32(30)19-21-6-13-25(37-2)14-7-21/h4-18H,19H2,1-3H3

Standard InChI Key:  VPZKOAGNNZYGSS-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: 506.56

Molecular Weight (Monoisotopic): 506.1842

AlogP: 6.62

#Rotatable Bonds: 7

Polar Surface Area: 83.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.79

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