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

ID: ALA4548400

Chembl Id: CHEMBL4548400

PubChem CID: 137530118

Max Phase: Preclinical

Molecular Formula: C19H24F3N3

Molecular Weight: 351.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(N)nc(CCc2cc(CCCN(C)C)c(F)c(F)c2F)c1

Standard InChI:  InChI=1S/C19H24F3N3/c1-12-9-15(24-16(23)10-12)7-6-14-11-13(5-4-8-25(2)3)17(20)19(22)18(14)21/h9-11H,4-8H2,1-3H3,(H2,23,24)

Standard InChI Key:  QBZKHLSOLPLXGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4548400

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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: 351.42

Molecular Weight (Monoisotopic): 351.1922

AlogP: 3.67

#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: 9.51

CX LogP: 4.55

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.57

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