ID: ALA2022929

Max Phase: Preclinical

Molecular Formula: C15H15N3

Molecular Weight: 237.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN1CCc2nc3ccccc3c(N)c2C1

Standard InChI:  InChI=1S/C15H15N3/c1-2-8-18-9-7-14-12(10-18)15(16)11-5-3-4-6-13(11)17-14/h1,3-6H,7-10H2,(H2,16,17)

Standard InChI Key:  FNQHORSBFVUWPZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 237.31

Molecular Weight (Monoisotopic): 237.1266

AlogP: 1.81

#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: 7.35

CX LogP: 1.54

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.22

References

1. Samadi A, de los Ríos C, Bolea I, Chioua M, Iriepa I, Moraleda I, Bartolini M, Andrisano V, Gálvez E, Valderas C, Unzeta M, Marco-Contelles J..  (2012)  Multipotent MAO and cholinesterase inhibitors for the treatment of Alzheimer's disease: synthesis, pharmacological analysis and molecular modeling of heterocyclic substituted alkyl and cycloalkyl propargyl amine.,  52  [PMID:22503231] [10.1016/j.ejmech.2012.03.022]

Source

Source(1):

• Scientific Literature