ID: ALA32585

Max Phase: Preclinical

Molecular Formula: C12H22ClN3O2

Molecular Weight: 240.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-]

Standard InChI:  InChI=1S/C12H21N3O2.ClH/c1-10(12(2,3)4)17-9-15-7-6-14(5)11(15)8-13-16;/h6-8,10H,9H2,1-5H3;1H

Standard InChI Key:  FKXDLEVRTBRRPR-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: 240.33

Molecular Weight (Monoisotopic): 240.1707

AlogP: 1.53

#Rotatable Bonds: 4

Polar Surface Area: 50.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: -1.46

CX LogD: -1.74

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.38

Np Likeness Score: 0.09

References

1. Bedford CD, Harris RN, Howd RA, Miller A, Nolen HW, Kenley RA..  (1984)  Structure-activity relationships for reactivators of organophosphorus-inhibited acetylcholinesterase: quaternary salts of 2-[(hydroxyimino)methyl]imidazole.,  27  (11): [PMID:6492073] [10.1021/jm00377a010]

2. Bedford CD, Harris RN, Howd RA, Goff DA, Koolpe GA, Petesch M, Miller A, Nolen HW, Musallam HA, Pick RO..  (1989)  Quaternary salts of 2-[(hydroxyimino)methyl]imidazole. 2. Preparation and in vitro and in vivo evaluation of 1-(alkoxymethyl)-2-[(hydroxyimino)methyl]-3-methylimida zolium halides for reactivation of organophosphorus-inhibited acetylcholinesterases.,  32  (2): [PMID:2913310] [10.1021/jm00122a034]

Source

Source(1):

• Scientific Literature