| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA317794
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O2
Molecular Weight: 330.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cl)ccc1C(=O)Nc1cccc2c1CCN(C)C2
Standard InChI: InChI=1S/C18H19ClN2O2/c1-21-9-8-14-12(11-21)4-3-5-16(14)20-18(22)15-7-6-13(19)10-17(15)23-2/h3-7,10H,8-9,11H2,1-2H3,(H,20,22)
Standard InChI Key: USSYTRCQZKPSRI-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 330.81 | Molecular Weight (Monoisotopic): 330.1135 | AlogP: 3.59 | #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: 3.49 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -1.39 |
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):