ID: ALA2088596

Max Phase: Preclinical

Molecular Formula: C29H21FN2O2

Molecular Weight: 448.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4F)c3)ccc21

Standard InChI:  InChI=1S/C29H21FN2O2/c1-32-26-12-5-3-9-22(26)24-17-19(13-15-27(24)32)14-16-28(33)20-7-6-8-21(18-20)31-29(34)23-10-2-4-11-25(23)30/h2-18H,1H3,(H,31,34)/b16-14+

Standard InChI Key:  MTDWRXQEXJHLOT-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: 448.50

Molecular Weight (Monoisotopic): 448.1587

AlogP: 6.62

#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: 6.47

CX LogD: 6.47

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -1.04

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