4-(3-Fluoroazetidin-1-yl)-7-methyl-5-{1-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}imidazo[5,1-f][1,2,4]-triazine

ID: ALA2381188

Chembl Id: CHEMBL2381188

Cas Number: 1394034-05-9

PubChem CID: 68181896

Max Phase: Preclinical

Molecular Formula: C20H17F4N7

Molecular Weight: 431.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12

Standard InChI:  InChI=1S/C20H17F4N7/c1-11-28-16(18-19(25-10-27-31(11)18)30-8-14(21)9-30)15-7-26-29(2)17(15)12-3-5-13(6-4-12)20(22,23)24/h3-7,10,14H,8-9H2,1-2H3

Standard InChI Key:  NXNPDXUSIAPGFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2381188

   Imidazo(5,1-F)(1,2,4)triazine, 4-(3-fluoro-1-azetidinyl)-7-methyl-5-(1-methyl-5-(4-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)-

2. Alternative Forms:

   

   ALA2381188

   Imidazo(5,1-F)(1,2,4)triazine, 4-(3-(fluoro-18F)-1-azetidinyl)-7-methyl-5-(1-methyl-5-(4-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)-

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: 431.40

Molecular Weight (Monoisotopic): 431.1482

AlogP: 3.68

#Rotatable Bonds: 3

Polar Surface Area: 64.14

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.77

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.39

References

1. Zhang L, Villalobos A, Beck EM, Bocan T, Chappie TA, Chen L, Grimwood S, Heck SD, Helal CJ, Hou X, Humphrey JM, Lu J, Skaddan MB, McCarthy TJ, Verhoest PR, Wager TT, Zasadny K..  (2013)  Design and selection parameters to accelerate the discovery of novel central nervous system positron emission tomography (PET) ligands and their application in the development of a novel phosphodiesterase 2A PET ligand.,  56  (11): [PMID:23651455] [10.1021/jm400312y]

2.  (2013)  Imidazo[5,1-f][1,2,4]triazines for the treatment of neurological disorders, 

Source

Source(2):

• Scientific Literature
• BindingDB Database