(2-((3-chlorophenyl)(hydroxy)methyl)pyrrolidin-1-yl)(3-hydroxyquinoxalin-2-yl)methanone

ID: ALA5282369

Chembl Id: CHEMBL5282369

Max Phase: Preclinical

Molecular Formula: C20H18ClN3O3

Molecular Weight: 383.83

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(c1nc2ccccc2nc1O)N1CCCC1C(O)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C20H18ClN3O3/c21-13-6-3-5-12(11-13)18(25)16-9-4-10-24(16)20(27)17-19(26)23-15-8-2-1-7-14(15)22-17/h1-3,5-8,11,16,18,25H,4,9-10H2,(H,23,26)

Standard InChI Key:  FORQANAYPSMAGB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5282369

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Associated Targets(Human)

FABP4 Tchem Fatty acid binding protein adipocyte (764 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: 383.83Molecular Weight (Monoisotopic): 383.1037AlogP: 3.33#Rotatable Bonds: 3
Polar Surface Area: 86.55Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.17CX Basic pKa: CX LogP: 4.09CX LogD: 4.09
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.72Np Likeness Score: -0.68

References

1. Floresta G, Pistarà V, Amata E, Dichiara M, Marrazzo A, Prezzavento O, Rescifina A..  (2017)  Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. A comprehensive systematic review.,  138  [PMID:28738306] [10.1016/j.ejmech.2017.07.022]

Source