ID: ALA2259782

Max Phase: Preclinical

Molecular Formula: C25H21NO

Molecular Weight: 351.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1C(C#N)=C(c2ccccc2)OC1(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C25H21NO/c1-2-23-22(18-26)24(19-12-6-3-7-13-19)27-25(23,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,23H,2H2,1H3

Standard InChI Key:  FGKVTDKDLPRCPP-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: 351.45

Molecular Weight (Monoisotopic): 351.1623

AlogP: 5.92

#Rotatable Bonds: 4

Polar Surface Area: 33.02

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: 0.02

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