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ID: ALA537033
Max Phase: Preclinical
Molecular Formula: C15H21ClN4O2S
Molecular Weight: 320.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCS/C(=N\O)c1nnc(-c2ccccc2)o1.Cl
Standard InChI: InChI=1S/C15H20N4O2S.ClH/c1-3-19(4-2)10-11-22-15(18-20)14-17-16-13(21-14)12-8-6-5-7-9-12;/h5-9,20H,3-4,10-11H2,1-2H3;1H/b18-15-;
Standard InChI Key: KVOZKISFUWTBDU-MWIGPOFTSA-N
Associated Targets(non-human)
Acetylcholinesterase 12221 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 320.42 | Molecular Weight (Monoisotopic): 320.1307 | AlogP: 2.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.75 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.35 | CX Basic pKa: 9.95 | CX LogP: 0.92 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.37 | Np Likeness Score: -1.24 |
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] |
Source
Source(1):