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Lopac-C-011
ID: ALA320820
Max Phase: Preclinical
Molecular Formula: C8H18NOS+
Molecular Weight: 176.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@H](C[N+](C)(C)C)CS1
Standard InChI: InChI=1S/C8H18NOS/c1-7-10-8(6-11-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/q+1/t7-,8-/m1/s1
Standard InChI Key: NZAMMJKYTYHSHN-HTQZYQBOSA-N
Associated Targets(Human)
CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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THPO Tbio Thrombopoietin (834 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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ARSA Tbio Cerebroside-sulfatase (655 Activities)
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Associated Targets(non-human)
Cavia porcellus (23802 Activities)
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Rattus norvegicus (775804 Activities)
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Chrm1 Muscarinic acetylcholine receptor M1 (3437 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 |
|---|
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: 176.31 | Molecular Weight (Monoisotopic): 176.1104 | AlogP: 1.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.39 | CX LogD: -3.39 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.58 | Np Likeness Score: 0.52 |
References
| 1. Carroll PJ, De Amici M, De Micheli C, Toma L.. (1992) Conformational studies of muscarone analogues: X-ray analysis and molecular mechanics calculations., 35 (2): [PMID:1732547] [10.1021/jm00080a015] |
| 2. Carroll PJ, De Amici M, De Micheli C, Toma L.. (1992) Conformational studies of muscarone analogues: X-ray analysis and molecular mechanics calculations., 35 (2): [PMID:1732547] [10.1021/jm00080a015] |
| 3. Vistoli G, Pedretti A, Dei S, Scapecchi S, Marconi C, Romanelli MN.. (2008) Docking analyses on human muscarinic receptors: unveiling the subtypes peculiarities in agonists binding., 16 (6): [PMID:18182302] [10.1016/j.bmc.2007.12.036] |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
Source
Source(2):