ID: ALA2259786

Max Phase: Preclinical

Molecular Formula: C23H19NO2

Molecular Weight: 341.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1C(C#N)=C(c2ccco2)OC1(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C23H19NO2/c1-2-20-19(16-24)22(21-14-9-15-25-21)26-23(20,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,20H,2H2,1H3

Standard InChI Key:  TVMJPBOOANIEDS-UHFFFAOYSA-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: 341.41

Molecular Weight (Monoisotopic): 341.1416

AlogP: 5.51

#Rotatable Bonds: 4

Polar Surface Area: 46.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.28

References

1. Logoglu E, Yilmaz M, Katircioglu H, Yakut M, Mercan S.  (2010)  Synthesis and biological activity studies of furan derivatives,  19  (5): [10.1007/s00044-009-9206-8]

Source

Source(1):

• Scientific Literature