6-(2,3-Difluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine

ID: ALA4454695

Chembl Id: CHEMBL4454695

PubChem CID: 137530119

Max Phase: Preclinical

Molecular Formula: C18H19F2N3

Molecular Weight: 315.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1

Standard InChI:  InChI=1S/C18H19F2N3/c1-12-8-15(23-17(21)9-12)6-5-14-10-13(4-3-7-22-2)11-16(19)18(14)20/h8-11,22H,5-7H2,1-2H3,(H2,21,23)

Standard InChI Key:  VPIZCATWBQGZCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454695

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 315.37

Molecular Weight (Monoisotopic): 315.1547

AlogP: 2.61

#Rotatable Bonds: 4

Polar Surface Area: 50.94

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.75

CX LogP: 3.76

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.78

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

Source(1):

• Scientific Literature