ID: ALA4095804

Max Phase: Preclinical

Molecular Formula: C31H28N2O2

Molecular Weight: 460.58

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H28N2O2/c1-20-4-10-23(11-5-20)29-30(24-12-6-21(2)7-13-24)33(19-22-8-15-26(35-3)16-9-22)28-17-14-25(32)18-27(28)31(29)34/h4-18H,19,32H2,1-3H3

Standard InChI Key:  DDWVLZYQYGVUDC-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: 460.58

Molecular Weight (Monoisotopic): 460.2151

AlogP: 6.59

#Rotatable Bonds: 5

Polar Surface Area: 57.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.28

CX LogP: 6.52

CX LogD: 6.52

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.51

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