ID: ALA2021938

Max Phase: Preclinical

Molecular Formula: C21H20N2O5

Molecular Weight: 290.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C19H18N2O.C2H2O4/c1-2-10-20-13-17-11-16-12-18(8-9-19(16)21-17)22-14-15-6-4-3-5-7-15;3-1(4)2(5)6/h1,3-9,11-12,20-21H,10,13-14H2;(H,3,4)(H,5,6)

Standard InChI Key:  GHGSZJZALQWADH-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: 290.37

Molecular Weight (Monoisotopic): 290.1419

AlogP: 3.47

#Rotatable Bonds: 6

Polar Surface Area: 37.05

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.27

CX LogP: 3.35

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -1.00

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