ID: ALA289890

Max Phase: Preclinical

Molecular Formula: C7H12ClN3O2

Molecular Weight: 170.19

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C7H11N3O2.ClH/c1-9-3-4-10(6-12-2)7(9)5-8-11;/h3-5H,6H2,1-2H3;1H

Standard InChI Key:  HTKFJJITPRZSPS-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: 170.19

Molecular Weight (Monoisotopic): 170.0924

AlogP: -0.28

#Rotatable Bonds: 3

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: 6.88

CX Basic pKa:

CX LogP: -3.50

CX LogD: -4.05

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.29

Np Likeness Score: -0.12

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