4'-(trifluoromethyl)biphenyl-4-carbonitrile

ID: ALA469516

Chembl Id: CHEMBL469516

Cas Number: 140483-60-9

PubChem CID: 4368463

Max Phase: Preclinical

Molecular Formula: C14H8F3N

Molecular Weight: 247.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C14H8F3N/c15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11/h1-8H

Standard InChI Key:  NHEWFAFOFOSWGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA469516

   4-Cyano-4'-(Trifluoromethyl)biphenyl

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: 247.22

Molecular Weight (Monoisotopic): 247.0609

AlogP: 4.24

#Rotatable Bonds: 1

Polar Surface Area: 23.79

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -1.28

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]

2. Cheng B, Zhu G, Meng L, Wu G, Chen Q, Ma S..  (2022)  Identification and optimization of biphenyl derivatives as novel tubulin inhibitors targeting colchicine-binding site overcoming multidrug resistance.,  228  [PMID:34794817] [10.1016/j.ejmech.2021.113930]

Source

Source(1):

• Scientific Literature