ID: ALA2088606

Max Phase: Preclinical

Molecular Formula: C27H20N2O2S

Molecular Weight: 436.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccs4)c3)ccc21

Standard InChI:  InChI=1S/C27H20N2O2S/c1-29-23-9-3-2-8-21(23)22-16-18(11-13-24(22)29)12-14-25(30)19-6-4-7-20(17-19)28-27(31)26-10-5-15-32-26/h2-17H,1H3,(H,28,31)/b14-12+

Standard InChI Key:  MNJKCTUNRQSSKW-WYMLVPIESA-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: 436.54

Molecular Weight (Monoisotopic): 436.1245

AlogP: 6.54

#Rotatable Bonds: 5

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.15

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