3-(4-fluorophenyl)-2,2-dimethyl-N-((2-methylpyridin-4-yl)methyl)cyclopropanecarboxamide

ID: ALA4229126

Chembl Id: CHEMBL4229126

PubChem CID: 145989488

Max Phase: Preclinical

Molecular Formula: C19H21FN2O

Molecular Weight: 312.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(CNC(=O)C2C(c3ccc(F)cc3)C2(C)C)ccn1

Standard InChI:  InChI=1S/C19H21FN2O/c1-12-10-13(8-9-21-12)11-22-18(23)17-16(19(17,2)3)14-4-6-15(20)7-5-14/h4-10,16-17H,11H2,1-3H3,(H,22,23)

Standard InChI Key:  LKKNLBBXLLSSBB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4229126

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Associated Targets(Human)

SUP-B15 (167 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
REH (364 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: 312.39Molecular Weight (Monoisotopic): 312.1638AlogP: 3.59#Rotatable Bonds: 4
Polar Surface Area: 41.99Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 5.72CX LogP: 2.76CX LogD: 2.75
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.94Np Likeness Score: -0.62

References

1. Nair RR, Geldenhuys WJ, Piktel D, Sadana P, Gibson LF..  (2018)  Novel compounds that target lipoprotein lipase and mediate growth arrest in acute lymphoblastic leukemia.,  28  (10): [PMID:29650292] [10.1016/j.bmcl.2018.03.061]

Source