3-(4-(2-(3-(Trifluoromethyl)phenoxy)acetyl)piperazin-1-yl)benzoic acid

ID: ALA4443163

Chembl Id: CHEMBL4443163

PubChem CID: 155516337

Max Phase: Preclinical

Molecular Formula: C20H19F3N2O4

Molecular Weight: 408.38

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(N2CCN(C(=O)COc3cccc(C(F)(F)F)c3)CC2)c1

Standard InChI:  InChI=1S/C20H19F3N2O4/c21-20(22,23)15-4-2-6-17(12-15)29-13-18(26)25-9-7-24(8-10-25)16-5-1-3-14(11-16)19(27)28/h1-6,11-12H,7-10,13H2,(H,27,28)

Standard InChI Key:  UALUFYJCXQPSRF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4443163

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Associated Targets(Human)

ENPP2 Tchem Autotaxin (2645 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ENPP6 Tbio Ectonucleotide pyrophosphatase/phosphodiesterase family member 6 (69 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ENPP7 Tbio Ectonucleotide pyrophosphatase/phosphodiesterase family member 7 (69 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 408.38Molecular Weight (Monoisotopic): 408.1297AlogP: 3.13#Rotatable Bonds: 5
Polar Surface Area: 70.08Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.76CX Basic pKa: 2.40CX LogP: 3.21CX LogD: 0.61
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.82Np Likeness Score: -1.56

References

1. Ragle LE, Palanisamy DJ, Joe MJ, Stein RS, Norman DD, Tigyi G, Baker DL, Parrill AL..  (2016)  Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition.,  24  (19): [PMID:27544588] [10.1016/j.bmc.2016.08.004]

Source