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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
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 312.39 | Molecular Weight (Monoisotopic): 312.1638 | AlogP: 3.59 | #Rotatable Bonds: 4 |
Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 5.72 | CX LogP: 2.76 | CX LogD: 2.75 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np 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] |