ID: ALA2259785

Max Phase: Preclinical

Molecular Formula: C28H23NO2

Molecular Weight: 405.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC1(c2ccccc2)OC(c2cc3ccccc3o2)=C(C#N)C1c1ccccc1

Standard InChI:  InChI=1S/C28H23NO2/c1-2-17-28(22-14-7-4-8-15-22)26(20-11-5-3-6-12-20)23(19-29)27(31-28)25-18-21-13-9-10-16-24(21)30-25/h3-16,18,26H,2,17H2,1H3

Standard InChI Key:  YIZGRTPEGLFSQI-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: 405.50

Molecular Weight (Monoisotopic): 405.1729

AlogP: 7.18

#Rotatable Bonds: 5

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: 6.25

CX LogD: 6.25

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: 0.14

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