ID: ALA166795
Max Phase: Preclinical
Molecular Formula: C7H14ClNO2
Molecular Weight: 143.19
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Stachydrine HCl
Synonyms from Alternative Forms(1):
Canonical SMILES: C[N+]1(C)CCC[C@H]1C(=O)[O-].Cl
Standard InChI: InChI=1S/C7H13NO2.ClH/c1-8(2)5-3-4-6(8)7(9)10;/h6H,3-5H2,1-2H3;1H/t6-;/m0./s1
Standard InChI Key: DUNMULOWUUIQIL-RGMNGODLSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 143.19 | Molecular Weight (Monoisotopic): 143.0946 | AlogP: -1.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.13 | Molecular Species: ACID | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.26 | CX Basic pKa: | CX LogP: -3.88 | CX LogD: -3.11 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.44 | Np Likeness Score: 1.35 |
| 1. Woster PM, Murray WJ.. (1986) Synthesis and biological evaluation of cyclic analogues of 1-carnitine as potential agents in the treatment of myocardial ischemia., 29 (5): [PMID:3084787] [10.1021/jm00155a045] |
| 2. Huss U, Ringbom T, Perera P, Bohlin L, Vasänge M.. (2002) Screening of ubiquitous plant constituents for COX-2 inhibition with a scintillation proximity based assay., 65 (11): [PMID:12444669] [10.1021/np020023m] |
| 3. Brunhofer G, Fallarero A, Karlsson D, Batista-Gonzalez A, Shinde P, Gopi Mohan C, Vuorela P.. (2012) Exploration of natural compounds as sources of new bifunctional scaffolds targeting cholinesterases and beta amyloid aggregation: the case of chelerythrine., 20 (22): [PMID:23062825] [10.1016/j.bmc.2012.09.040] |
Source(1):
