benzyl 2-(4-(1H-indol-5-yl)phenyl)acetate

ID: ALA3742378

Chembl Id: CHEMBL3742378

PubChem CID: 127041389

Max Phase: Preclinical

Molecular Formula: C23H19NO2

Molecular Weight: 341.41

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(-c2ccc3[nH]ccc3c2)cc1)OCc1ccccc1

Standard InChI:  InChI=1S/C23H19NO2/c25-23(26-16-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)20-10-11-22-21(15-20)12-13-24-22/h1-13,15,24H,14,16H2

Standard InChI Key:  FBPQSZFCIPQKSX-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3742378

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Associated Targets(Human)

ENPP2 Tchem Autotaxin (2645 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 341.41Molecular Weight (Monoisotopic): 341.1416AlogP: 5.12#Rotatable Bonds: 5
Polar Surface Area: 42.09Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.23CX LogD: 5.23
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.51Np Likeness Score: -0.40

References

1. Castagna D, Duffy EL, Semaan D, Young LC, Pritchard JM, Macdonald SJF, Budd DC, Jamieson C, Watson AJB.  (2015)  Identification of a novel class of autotaxin inhibitors through cross-screening,  (6): [10.1039/C5MD00081E]

Source