3-Methyl-[1,2,4]oxadiazole-5-carbaldehyde oxime

ID: ALA278826

Chembl Id: CHEMBL278826

Max Phase: Preclinical

Molecular Formula: C4H5N3O2

Molecular Weight: 127.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(/C=N/O)n1

Standard InChI:  InChI=1S/C4H5N3O2/c1-3-6-4(2-5-8)9-7-3/h2,8H,1H3/b5-2+

Standard InChI Key:  ONYIKZRNXOSDCH-GORDUTHDSA-N

Alternative Forms

1. Parent:

   

   ALA278826

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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

Calculated Properties

Molecular Weight: 127.10

Molecular Weight (Monoisotopic): 127.0382

AlogP: 0.19

#Rotatable Bonds: 1

Polar Surface Area: 71.51

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.17

CX Basic pKa: ┄

CX LogP: 0.79

CX LogD: -1.47

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.33

Np Likeness Score: -1.72

References

1. Kenley RA, Bedford CD, Dailey OD, Howd RA, Miller A..  (1984)  Nonquaternary cholinesterase reactivators. 2. Alpha-heteroaromatic aldoximes and thiohydroximates as reactivators of ethyl methylphosphonyl-acetylcholinesterase in vitro.,  27  (9): [PMID:6471073] [10.1021/jm00375a021]

2. Bedford CD, Howd RA, Dailey OD, Miller A, Nolen HW, Kenley RA, Kern JR, Winterle JS..  (1986)  Nonquaternary cholinesterase reactivators. 3. 3(5)-Substituted 1,2,4-oxadiazol-5(3)-aldoximes and 1,2,4-oxadiazole-5(3)-thiocarbohydroximates as reactivators of organophosphonate-inhibited eel and human acetylcholinesterase in vitro.,  29  (11): [PMID:3783578] [10.1021/jm00161a008]

Source

Source(1):

• Scientific Literature