3-(4-tert-butylphenyl)pyridine

ID: ALA453522

Chembl Id: CHEMBL453522

PubChem CID: 18686366

Max Phase: Preclinical

Molecular Formula: C15H17N

Molecular Weight: 211.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(-c2cccnc2)cc1

Standard InChI:  InChI=1S/C15H17N/c1-15(2,3)14-8-6-12(7-9-14)13-5-4-10-16-11-13/h4-11H,1-3H3

Standard InChI Key:  BCGBOFILICBKLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA453522

   3-(4-Tert-butylphenyl)pyridine

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

Calculated Properties

Molecular Weight: 211.31

Molecular Weight (Monoisotopic): 211.1361

AlogP: 4.05

#Rotatable Bonds: 1

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.73

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -1.18

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