ID: ALA5176637

Max Phase: Preclinical

Molecular Formula: C10H13N3

Molecular Weight: 175.24

Representations

Canonical SMILES:  CNCC#Cc1cc(C)cc(N)n1

Standard InChI:  InChI=1S/C10H13N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,5H2,1-2H3,(H2,11,13)

Standard InChI Key:  NNABKXZKYMQGRR-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: 175.24

Molecular Weight (Monoisotopic): 175.1109

AlogP: 0.54

#Rotatable Bonds: 1

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.46

CX LogP: 1.45

CX LogD: 0.36

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.61

Np Likeness Score: -0.18

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