4-(3-tert-butylphenyl)pyridine

ID: ALA449439

Chembl Id: CHEMBL449439

PubChem CID: 25184242

Max Phase: Preclinical

Molecular Formula: C15H17N

Molecular Weight: 211.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cccc(-c2ccncc2)c1

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

Standard InChI Key:  CSCMSZFLESQTRZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA449439

   4-(3-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: 5.07

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -1.03

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