ID: ALA395926

Max Phase: Preclinical

Molecular Formula: C22H22N3O2+

Molecular Weight: 360.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13

Standard InChI:  InChI=1S/C22H21N3O2/c1-25(2,3)12-10-19(26)24-15-7-8-16-18(13-15)22(27)17-6-4-5-14-9-11-23-21(16)20(14)17/h4-9,11,13H,10,12H2,1-3H3/p+1

Standard InChI Key:  ZOBLVFXUVZGOLQ-UHFFFAOYSA-O

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: 360.44

Molecular Weight (Monoisotopic): 360.1707

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.37

CX Basic pKa: 2.65

CX LogP: -1.53

CX LogD: -1.53

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -0.11

References

1. Tang H, Ning FX, Wei YB, Huang SL, Huang ZS, Chan AS, Gu LQ..  (2007)  Derivatives of oxoisoaporphine alkaloids: a novel class of selective acetylcholinesterase inhibitors.,  17  (13): [PMID:17451950] [10.1016/j.bmcl.2007.04.015]

2. Tang H, Wei YB, Zhang C, Ning FX, Qiao W, Huang SL, Ma L, Huang ZS, Gu LQ..  (2009)  Synthesis, biological evaluation and molecular modeling of oxoisoaporphine and oxoaporphine derivatives as new dual inhibitors of acetylcholinesterase/butyrylcholinesterase.,  44  (6): [PMID:19243862] [10.1016/j.ejmech.2009.01.021]

Source

Source(1):

• Scientific Literature