6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine

ID: ALA5182377

Chembl Id: CHEMBL5182377

PubChem CID: 164513490

Max Phase: Preclinical

Molecular Formula: C14H21F2N3

Molecular Weight: 269.34

Names and Identifiers

Canonical SMILES:  Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1

Standard InChI:  InChI=1S/C14H21F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,2-8H2,1H3,(H2,17,18)

Standard InChI Key:  QUDAAAGCJFIIKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182377

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 269.34

Molecular Weight (Monoisotopic): 269.1704

AlogP: 2.64

#Rotatable Bonds: 4

Polar Surface Area: 42.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.45

CX LogP: 2.65

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -0.83

References

1. Vasu D, Li H, Hardy CD, Poulos TL, Silverman RB..  (2022)  2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.,  69  [PMID:35772285] [10.1016/j.bmc.2022.116878]

Source

Source(1):

• Scientific Literature