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ID: ALA318470
Max Phase: Preclinical
Molecular Formula: C18H18Cl2N2O2
Molecular Weight: 365.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2
Standard InChI: InChI=1S/C18H18Cl2N2O2/c1-22-7-6-13-11(10-22)4-3-5-16(13)21-18(23)14-8-12(19)9-15(20)17(14)24-2/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,23)
Standard InChI Key: NAZIUTZBWZAMJR-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Rattus norvegicus 775804 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: 365.26 | Molecular Weight (Monoisotopic): 364.0745 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.93 | CX LogP: 4.10 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -1.29 |
References
| 1. Chan WN, Hadley MS, Harling JD, Herdon HJ, Jerman JC, Orlek BS, Stean TO, Thompson M, Upton N, Ward RW.. (1998) Identification of a series of 1,2,3,4-tetrahydroisoquinolinyl-benzamides with potential anticonvulsant activity., 8 (20): [PMID:9873645] [10.1016/s0960-894x(98)00523-x] |
Source
Source(1):