ID: ALA2088608

Max Phase: Preclinical

Molecular Formula: C26H22N2O2

Molecular Weight: 394.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)C4CC4)c3)ccc21

Standard InChI:  InChI=1S/C26H22N2O2/c1-28-23-8-3-2-7-21(23)22-15-17(9-13-24(22)28)10-14-25(29)19-5-4-6-20(16-19)27-26(30)18-11-12-18/h2-10,13-16,18H,11-12H2,1H3,(H,27,30)/b14-10+

Standard InChI Key:  SQGNWPWTSKHMHD-GXDHUFHOSA-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: 394.47

Molecular Weight (Monoisotopic): 394.1681

AlogP: 5.58

#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: 13.71

CX Basic pKa:

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

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