ID: ALA2088607

Max Phase: Preclinical

Molecular Formula: C31H24N2O2

Molecular Weight: 456.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)/C=C/c4ccccc4)c3)ccc21

Standard InChI:  InChI=1S/C31H24N2O2/c1-33-28-13-6-5-12-26(28)27-20-23(14-17-29(27)33)15-18-30(34)24-10-7-11-25(21-24)32-31(35)19-16-22-8-3-2-4-9-22/h2-21H,1H3,(H,32,35)/b18-15+,19-16+

Standard InChI Key:  FLQOLAXHXPYXHL-GTLAIDDRSA-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: 456.55

Molecular Weight (Monoisotopic): 456.1838

AlogP: 6.88

#Rotatable Bonds: 6

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -0.53

References

1. Bandgar BP, Adsul LK, Chavan HV, Shringare SN, Korbad BL, Jalde SS, Lonikar SV, Nile SH, Shirfule AL..  (2012)  Synthesis, biological evaluation, and molecular docking of N-{3-[3-(9-methyl-9H-carbazol-3-yl)-acryloyl]-phenyl}-benzamide/amide derivatives as xanthine oxidase and tyrosinase inhibitors.,  20  (18): [PMID:22901670] [10.1016/j.bmc.2012.07.001]

Source

Source(1):

• Scientific Literature