ID: ALA4104578

Max Phase: Preclinical

Molecular Formula: C32H28N2O4

Molecular Weight: 504.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(-c2c(-c3ccc(C)cc3)n(Cc3ccc(OC)cc3)c3ccc([N+](=O)[O-])cc3c2=O)cc1

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

Standard InChI Key:  IJGZSDZNKYLJDT-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: 7.17

#Rotatable Bonds: 7

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: 7.73

CX LogD: 7.73

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -0.89

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