ID: ALA2088599

Max Phase: Preclinical

Molecular Formula: C29H21BrN2O2

Molecular Weight: 509.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)ccc21

Standard InChI:  InChI=1S/C29H21BrN2O2/c1-32-26-11-3-2-10-24(26)25-16-19(12-14-27(25)32)13-15-28(33)20-6-5-9-23(18-20)31-29(34)21-7-4-8-22(30)17-21/h2-18H,1H3,(H,31,34)/b15-13+

Standard InChI Key:  XVCNLSABISKSRU-FYWRMAATSA-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: 509.40

Molecular Weight (Monoisotopic): 508.0786

AlogP: 7.24

#Rotatable Bonds: 5

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -0.84

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