ID: ALA4276706

Max Phase: Preclinical

Molecular Formula: C16H27N3O6

Molecular Weight: 357.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CC12CC3CC(N)(C1)CC(CC(C)O[N+](=O)[O-])(C3)C2)O[N+](=O)[O-]

Standard InChI:  InChI=1S/C16H27N3O6/c1-11(24-18(20)21)3-14-5-13-6-15(8-14,4-12(2)25-19(22)23)10-16(17,7-13)9-14/h11-13H,3-10,17H2,1-2H3

Standard InChI Key:  ODJGIELYZUQQTQ-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: 357.41

Molecular Weight (Monoisotopic): 357.1900

AlogP: 2.63

#Rotatable Bonds: 8

Polar Surface Area: 130.76

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.70

CX LogP: 2.31

CX LogD: -0.53

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: 0.17

References

1. Liu Z, Yang S, Jin X, Zhang G, Guo B, Chen H, Yu P, Sun Y, Zhang Z, Wang Y..  (2017)  Synthesis and biological evaluation of memantine nitrates as a potential treatment for neurodegenerative diseases.,  8  (1): [PMID:30108699] [10.1039/C6MD00509H]

Source

Source(1):

• Scientific Literature