(3'-fluoro-4'-(trifluoromethyl)biphenyl-4-yl)methanamine

ID: ALA469746

Chembl Id: CHEMBL469746

PubChem CID: 44590435

Max Phase: Preclinical

Molecular Formula: C14H11F4N

Molecular Weight: 269.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1

Standard InChI:  InChI=1S/C14H11F4N/c15-13-7-11(5-6-12(13)14(16,17)18)10-3-1-9(8-19)2-4-10/h1-7H,8,19H2

Standard InChI Key:  SPCMUXQDADVRHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA469746

   (3''-Fluoro-4''-(trifluoromethyl)biphenyl-4-yl)methanamine

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: 269.24

Molecular Weight (Monoisotopic): 269.0828

AlogP: 3.97

#Rotatable Bonds: 2

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.27

CX LogP: 3.77

CX LogD: 1.92

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -0.73

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