ID: ALA2088610

Max Phase: Preclinical

Molecular Formula: C22H18N2O

Molecular Weight: 326.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H18N2O/c1-24-20-8-3-2-7-18(20)19-13-15(9-11-21(19)24)10-12-22(25)16-5-4-6-17(23)14-16/h2-14H,23H2,1H3/b12-10+

Standard InChI Key:  SNWRBEUXVYBKQY-ZRDIBKRKSA-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: 326.40

Molecular Weight (Monoisotopic): 326.1419

AlogP: 4.81

#Rotatable Bonds: 3

Polar Surface Area: 48.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.42

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.33

Np Likeness Score: -0.28

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