4-(3-[18F]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: ALA2381191

Chembl Id: CHEMBL2381191

Cas Number: 1438434-94-6

PubChem CID: 60199268

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([18F])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/i21-1

Standard InChI Key:  NXNPDXUSIAPGFQ-GJQNQZCXSA-N

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: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

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. Gomez L, Breitenbucher JG..  (2013)  PDE2 inhibition: potential for the treatment of cognitive disorders.,  23  (24): [PMID:24189054] [10.1016/j.bmcl.2013.10.014]

3. Helal CJ, Arnold E, Boyden T, Chang C, Chappie TA, Fisher E, Hajos M, Harms JF, Hoffman WE, Humphrey JM, Pandit J, Kang Z, Kleiman RJ, Kormos BL, Lee CW, Lu J, Maklad N, McDowell L, McGinnis D, O'Connor RE, O'Donnell CJ, Ogden A, Piotrowski M, Schmidt CJ, Seymour PA, Ueno H, Vansell N, Verhoest PR, Yang EX..  (2018)  Identification of a Potent, Highly Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor Clinical Candidate.,  61  (3): [PMID:29293004] [10.1021/acs.jmedchem.7b01466]

Source

Source(1):

• Scientific Literature