7-Trifluoromethyl-2-(4-methoxyphenyl)-2,5-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one

ID: ALA5275087

Chembl Id: CHEMBL5275087

Max Phase: Preclinical

Molecular Formula: C18H12F3N3O2

Molecular Weight: 359.31

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2nc3c4ccc(C(F)(F)F)cc4[nH]cc-3c2=O)cc1

Standard InChI:  InChI=1S/C18H12F3N3O2/c1-26-12-5-3-11(4-6-12)24-17(25)14-9-22-15-8-10(18(19,20)21)2-7-13(15)16(14)23-24/h2-9,22H,1H3

Standard InChI Key:  PCMQRFVEVSSEOT-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5275087

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Associated Targets(non-human)

Gabrg2 Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (184 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gabrg2 Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (46 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gabrg2 Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (42 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: 359.31Molecular Weight (Monoisotopic): 359.0882AlogP: 3.85#Rotatable Bonds: 2
Polar Surface Area: 59.91Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.40CX Basic pKa: 2.18CX LogP: 3.14CX LogD: 3.14
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.59Np Likeness Score: -1.24

References

1. Simeone X, Iorio MT, Siebert DCB, Rehman S, Schnürch M, Mihovilovic MD, Ernst M..  (2019)  Defined concatenated α6α1β3γ2 GABAA receptor constructs reveal dual action of pyrazoloquinolinone allosteric modulators.,  27  (14): [PMID:31186146] [10.1016/j.bmc.2019.06.006]

Source