ID: ALA2259784

Max Phase: Preclinical

Molecular Formula: C23H19NOS

Molecular Weight: 357.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1C(C#N)=C(c2cccs2)OC1(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C23H19NOS/c1-2-20-19(16-24)22(21-14-9-15-26-21)25-23(20,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,20H,2H2,1H3

Standard InChI Key:  VXMRNMIVWBULSP-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: 357.48

Molecular Weight (Monoisotopic): 357.1187

AlogP: 5.98

#Rotatable Bonds: 4

Polar Surface Area: 33.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.46

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