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6-(5-(3-(Dimethylamino)propyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine ID: ALA4440481
Chembl Id: CHEMBL4440481
PubChem CID: 137530114
Max Phase: Preclinical
Molecular Formula: C19H25F2N3
Molecular Weight: 333.43
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(N)nc(CCc2cc(CCCN(C)C)cc(F)c2F)c1
Standard InChI: InChI=1S/C19H25F2N3/c1-13-9-16(23-18(22)10-13)7-6-15-11-14(5-4-8-24(2)3)12-17(20)19(15)21/h9-12H,4-8H2,1-3H3,(H2,22,23)
Standard InChI Key: IOUZWWFXRZKIKT-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 333.43Molecular Weight (Monoisotopic): 333.2017AlogP: 3.53#Rotatable Bonds: 7Polar Surface Area: 42.15Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.63CX LogP: 4.40CX LogD: 1.42Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.84Np Likeness Score: -0.83
References 1. Do HT, Li H, Chreifi G, Poulos TL, Silverman RB.. (2019) Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold., 62 (5): [PMID:30802056 ] [10.1021/acs.jmedchem.8b02032 ]