ID: ALA2088601

Max Phase: Preclinical

Molecular Formula: C30H24N2O2

Molecular Weight: 444.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc4c(c3)c3ccccc3n4C)c2)c1

Standard InChI:  InChI=1S/C30H24N2O2/c1-20-7-5-9-23(17-20)30(34)31-24-10-6-8-22(19-24)29(33)16-14-21-13-15-28-26(18-21)25-11-3-4-12-27(25)32(28)2/h3-19H,1-2H3,(H,31,34)/b16-14+

Standard InChI Key:  OJRFYJLEFSJHPU-JQIJEIRASA-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: 444.53

Molecular Weight (Monoisotopic): 444.1838

AlogP: 6.79

#Rotatable Bonds: 5

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: 6.84

CX LogD: 6.84

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -0.86

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