ID: ALA5204256

Max Phase: Preclinical

Molecular Formula: C14H24N4

Molecular Weight: 248.37

Representations

Canonical SMILES:  Cc1cc(N)nc(CCCN2CCN(C)CC2)c1

Standard InChI:  InChI=1S/C14H24N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,3-9H2,1-2H3,(H2,15,16)

Standard InChI Key:  SJKIQNSRANOUEL-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: 248.37

Molecular Weight (Monoisotopic): 248.2001

AlogP: 1.15

#Rotatable Bonds: 4

Polar Surface Area: 45.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.29

CX LogP: 1.43

CX LogD: 0.26

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -1.09

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