Standard InChI: InChI=1S/C13H15N3O2.ClH/c1-15-7-8-16(13(15)9-14-17)11-18-10-12-5-3-2-4-6-12;/h2-9H,10-11H2,1H3;1H
Standard InChI Key: PRSGGQYVNLJACX-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
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Homo sapiens 32628 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Acetylcholinesterase 12221 Activities
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Acetylcholinesterase 1035 Activities
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Anguilliformes 23 Activities
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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
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Properties
Molecular Weight: 246.29
Molecular Weight (Monoisotopic): 246.1237
AlogP: 1.29
#Rotatable Bonds: 5
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: 7.02
CX Basic pKa:
CX LogP: -1.78
CX LogD: -2.25
Aromatic Rings: 2
Heavy Atoms: 18
QED Weighted: 0.37
Np Likeness Score: -0.32
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]
3.Bedford CD, Harris RN, Howd RA, Goff DA, Koolpe GA, Petesch M, Koplovitz I, Sultan WE, Musallam HA.. (1989) Quaternary salts of 2-[(hydroxyimino)methyl]imidazole. 3. Synthesis and evaluation of (alkenyloxy)-, (alkynyloxy)-, and (aralkyloxy)methyl quaternarized 2-[(hydroxyimino)methyl]-1-alkylimidazolium halides as reactivators and therapy for soman intoxication., 32 (2):[PMID:2913311][10.1021/jm00122a035]
