ID: ALA2088603

Max Phase: Preclinical

Molecular Formula: C33H30N2O2

Molecular Weight: 486.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc21

Standard InChI:  InChI=1S/C33H30N2O2/c1-33(2,3)25-16-14-23(15-17-25)32(37)34-26-9-7-8-24(21-26)31(36)19-13-22-12-18-30-28(20-22)27-10-5-6-11-29(27)35(30)4/h5-21H,1-4H3,(H,34,37)/b19-13+

Standard InChI Key:  RRNZZWYZTGNVTH-CPNJWEJPSA-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: 486.62

Molecular Weight (Monoisotopic): 486.2307

AlogP: 7.78

#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: 7.87

CX LogD: 7.87

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.81

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