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

Alternative Forms

  1. Parent:

    ALA4440481

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Associated Targets(Human)

NOS2 Tchem Nitric oxide synthase, inducible (1636 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NOS3 Tchem Nitric-oxide synthase, endothelial (1452 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NOS1 Tchem Nitric-oxide synthase, brain (1786 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nos1 Nitric-oxide synthase, brain (2987 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nos2 Nitric oxide synthase, inducible (3573 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 333.43Molecular Weight (Monoisotopic): 333.2017AlogP: 3.53#Rotatable Bonds: 7
Polar 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: 1.42
Aromatic 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]

Source