6-(3-(3-(Dimethylamino)propyl)-5-fluorophenethyl)-4-methylpyridin-2-amine

ID: ALA4094689

Chembl Id: CHEMBL4094689

PubChem CID: 130449158

Max Phase: Preclinical

Molecular Formula: C19H26FN3

Molecular Weight: 315.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N)nc(CCc2cc(F)cc(CCCN(C)C)c2)c1

Standard InChI:  InChI=1S/C19H26FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,4-8H2,1-3H3,(H2,21,22)

Standard InChI Key:  QAFLXFWRGFNYKW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4094689

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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

Calculated Properties

Molecular Weight: 315.44

Molecular Weight (Monoisotopic): 315.2111

AlogP: 3.39

#Rotatable Bonds: 7

Polar Surface Area: 42.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 4.26

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.78

References

1. Do HT, Wang HY, Li H, Chreifi G, Poulos TL, Silverman RB..  (2017)  Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.,  60  (22): [PMID:29091437] [10.1021/acs.jmedchem.7b01356]

2. 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