4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine

ID: ALA5172237

Chembl Id: CHEMBL5172237

PubChem CID: 158447564

Max Phase: Preclinical

Molecular Formula: C14H20N4

Molecular Weight: 244.34

Names and Identifiers

Canonical SMILES:  Cc1cc(N)nc(C#CCN2CCN(C)CC2)c1

Standard InChI:  InChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16)

Standard InChI Key:  VWGJRTCMKOXFHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172237

   ---

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: 244.34

Molecular Weight (Monoisotopic): 244.1688

AlogP: 0.57

#Rotatable Bonds: 1

Polar Surface Area: 45.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.67

CX LogP: 1.68

CX LogD: 1.22

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -0.87

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