ID: ALA472457

Max Phase: Preclinical

Molecular Formula: C17H17N

Molecular Weight: 235.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C17H17N/c1-17(2,3)16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14/h4-11H,1-3H3

Standard InChI Key:  HHOGBTJTEXAETC-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: 235.33

Molecular Weight (Monoisotopic): 235.1361

AlogP: 4.52

#Rotatable Bonds: 1

Polar Surface Area: 23.79

Molecular Species:

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -1.11

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