[18F]-(1-(4-fluorophenyl)-1H-indol-5-yl)(3-(4-(pyrimidin-2-yl)piperazin-1-yl)azetidin-1-yl)methanone

ID: ALA5285976

Chembl Id: CHEMBL5285976

Max Phase: Preclinical

Molecular Formula: C26H25FN6O

Molecular Weight: 456.53

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2c(ccn2-c2ccc([18F])cc2)c1)N1CC(N2CCN(c3ncccn3)CC2)C1

Standard InChI:  InChI=1S/C26H25FN6O/c27-21-3-5-22(6-4-21)33-11-8-19-16-20(2-7-24(19)33)25(34)32-17-23(18-32)30-12-14-31(15-13-30)26-28-9-1-10-29-26/h1-11,16,23H,12-15,17-18H2/i27-1

Standard InChI Key:  RLHONBOIUHNTIZ-FMLNDMEQSA-N

Associated Targets(non-human)

Mgll Monoglyceride lipase (465 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 456.53Molecular Weight (Monoisotopic): 456.2074AlogP: 3.21#Rotatable Bonds: 4
Polar Surface Area: 57.50Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.70CX LogP: 3.79CX LogD: 3.79
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.47Np Likeness Score: -1.81

References

1. Rong J, Mori W, Xia X, Schafroth MA, Zhao C, Van RS, Yamasaki T, Chen J, Xiao Z, Haider A, Ogasawara D, Hiraishi A, Shao T, Zhang Y, Chen Z, Pang F, Hu K, Xie L, Fujinaga M, Kumata K, Gou Y, Fang Y, Gu S, Wei H, Bao L, Xu H, Collier TL, Shao Y, Carson RE, Cravatt BF, Wang L, Zhang MR, Liang SH..  (2021)  Novel Reversible-Binding PET Ligands for Imaging Monoacylglycerol Lipase Based on the Piperazinyl Azetidine Scaffold.,  64  (19.0): [PMID:34569803] [10.1021/acs.jmedchem.1c00747]

Source