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ID: ALA100516
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O2
Molecular Weight: 344.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2
Standard InChI: InChI=1S/C19H21ClN2O2/c1-12-9-18(24-3)15(10-16(12)20)19(23)21-17-6-4-5-13-11-22(2)8-7-14(13)17/h4-6,9-10H,7-8,11H2,1-3H3,(H,21,23)
Standard InChI Key: BBMAAFOUTCFMCD-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 |
|---|
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: 344.84 | Molecular Weight (Monoisotopic): 344.1292 | AlogP: 3.90 | #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: 4.01 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -1.31 |
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):