ID: ALA470797

Max Phase: Preclinical

Molecular Formula: C13H9F4N

Molecular Weight: 255.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1

Standard InChI:  InChI=1S/C13H9F4N/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(18)5-2-8/h1-7H,18H2

Standard InChI Key:  UBSWRMISRNGXSU-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: 255.21

Molecular Weight (Monoisotopic): 255.0671

AlogP: 4.09

#Rotatable Bonds: 1

Polar Surface Area: 26.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.53

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: -0.78

References

1. Matsuno K, Sawada J, Sugimoto M, Ogo N, Asai A..  (2009)  Bis(hetero)aryl derivatives as unique kinesin spindle protein inhibitors.,  19  (4): [PMID:19167222] [10.1016/j.bmcl.2009.01.018]

Source

Source(1):

• Scientific Literature