2-(1H-tetrazol-5-yl)-N-(3-(trifluoromethyl)phenyl)aniline

ID: ALA3819495

Chembl Id: CHEMBL3819495

Cas Number: 13481-63-5

PubChem CID: 202904

Max Phase: Preclinical

Molecular Formula: C14H10F3N5

Molecular Weight: 305.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(Nc2ccccc2-c2nnn[nH]2)c1

Standard InChI:  InChI=1S/C14H10F3N5/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13-19-21-22-20-13/h1-8,18H,(H,19,20,21,22)

Standard InChI Key:  JPEXITLSZOMSFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3819495

   1H-Tetrazole, 5-(o-(alpha,alpha,alpha-trifluoro-m-toluidino)phenyl)-

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: 305.26

Molecular Weight (Monoisotopic): 305.0888

AlogP: 3.63

#Rotatable Bonds: 3

Polar Surface Area: 66.49

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.23

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -2.00

References

1. Vivier D, Bennis K, Lesage F, Ducki S..  (2016)  Perspectives on the Two-Pore Domain Potassium Channel TREK-1 (TWIK-Related K(+) Channel 1). A Novel Therapeutic Target?,  59  (11): [PMID:26588045] [10.1021/acs.jmedchem.5b00671]

2. Monteillier A, Loucif A, Omoto K, Stevens EB, Lainez S, Saintot PP, Cao L, Pryde DC..  (2016)  Investigation of the structure activity relationship of flufenamic acid derivatives at the human TRESK channel K2P18.1.,  26  (20): [PMID:27641472] [10.1016/j.bmcl.2016.09.020]

Source

Source(1):

• Scientific Literature