ID: ALA5188800

Max Phase: Preclinical

Molecular Formula: C14H17F2N3

Molecular Weight: 265.31

Representations

Canonical SMILES:  Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1

Standard InChI:  InChI=1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)

Standard InChI Key:  SHKLMOHQZBDLIM-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: 265.31

Molecular Weight (Monoisotopic): 265.1391

AlogP: 2.05

#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: 6.63

CX LogP: 2.91

CX LogD: 2.83

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.62

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