| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2093035
Max Phase: Preclinical
Molecular Formula: C17H26ClN3O2
Molecular Weight: 339.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCCC[C@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1
Standard InChI: InChI=1S/C17H26ClN3O2/c1-4-21-8-6-5-7-12(11-21)20-17(22)13-9-14(18)15(19-2)10-16(13)23-3/h9-10,12,19H,4-8,11H2,1-3H3,(H,20,22)/t12-/m0/s1
Standard InChI Key: QCORICSISJGQIZ-LBPRGKRZSA-N
Associated Targets(non-human)
Serotonin 3 (5-HT3) receptor 1834 Activities
Dopamine D2 receptor 7893 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 339.87 | Molecular Weight (Monoisotopic): 339.1714 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.60 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 2.25 | CX LogD: 1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.56 |
References
| 1. Hirokawa Y, Morie T, Yamazaki H, Yoshida N, Kato S.. (1998) A novel series of N-(hexahydro-1,4-diazepin-6-yl) and N-(hexahydroazepin- 3-yl)benzamides with high affinity for 5-HT3 and dopamine D2 receptors., 8 (6): [PMID:9871571] [10.1016/s0960-894x(98)00078-x] |
Source
Source(1):