ID: ALA5175065

Max Phase: Preclinical

Molecular Formula: C12H17N3

Molecular Weight: 203.29

Representations

Canonical SMILES:  Cc1cc(N)nc(C#CCCN(C)C)c1

Standard InChI:  InChI=1S/C12H17N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,5,7H2,1-3H3,(H2,13,14)

Standard InChI Key:  SWAXYJVGMJZMLB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 203.29

Molecular Weight (Monoisotopic): 203.1422

AlogP: 1.28

#Rotatable Bonds: 2

Polar Surface Area: 42.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.88

CX LogP: 2.12

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.43

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