ID: ALA2259783

Max Phase: Preclinical

Molecular Formula: C26H23NO

Molecular Weight: 365.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC1(c2ccccc2)OC(c2ccccc2)=C(C#N)C1c1ccccc1

Standard InChI:  InChI=1S/C26H23NO/c1-2-18-26(22-16-10-5-11-17-22)24(20-12-6-3-7-13-20)23(19-27)25(28-26)21-14-8-4-9-15-21/h3-17,24H,2,18H2,1H3

Standard InChI Key:  RFEDQALUDQNLHO-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: 365.48

Molecular Weight (Monoisotopic): 365.1780

AlogP: 6.43

#Rotatable Bonds: 5

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: 6.17

CX LogD: 6.17

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: 0.13

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