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ID: ALA3716221
Max Phase: Preclinical
Molecular Formula: C17H12Cl2O3
Molecular Weight: 335.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2ccc(Cl)c(Cl)c2)c(=O)oc2cc(O)ccc12
Standard InChI: InChI=1S/C17H12Cl2O3/c1-9-12-4-3-11(20)8-16(12)22-17(21)13(9)6-10-2-5-14(18)15(19)7-10/h2-5,7-8,20H,6H2,1H3
Standard InChI Key: VVGLWVPVTNZKPO-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 2 348 Activities
Transient receptor potential cation channel subfamily M member 4 31 Activities
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Transient receptor potential cation channel subfamily M member 6 208 Activities
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Vanilloid receptor 8273 Activities
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Putative short transient receptor potential channel 2-like protein 1 Activities
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Transient receptor potential cation channel subfamily A member 1 1847 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Transient receptor potential cation channel subfamily M member 7 413 Activities
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Glutamate NMDA receptor 82 Activities
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Glutamate receptor ionotropic, AMPA 167 Activities
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Transient receptor potential cation channel subfamily M member 7 34 Activities
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Mus musculus 284745 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: 335.19 | Molecular Weight (Monoisotopic): 334.0163 | AlogP: 4.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.77 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.12 |
References
| 1. (2012) Agents and methods for treating ischemic and other diseases, |
| 2. (2014) Agents and methods for treating ischemic and other diseases, |
Source
Source(1):