ID: ALA5192809

Max Phase: Preclinical

Molecular Formula: C12H13F2N3

Molecular Weight: 237.25

Representations

Canonical SMILES:  Cc1cc(N)nc(C#CCN2CC(F)(F)C2)c1

Standard InChI:  InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)

Standard InChI Key:  OJUWVNWEQOIPOJ-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: 237.25

Molecular Weight (Monoisotopic): 237.1078

AlogP: 1.27

#Rotatable Bonds: 1

Polar Surface Area: 42.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.40

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -0.49

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