| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2093036
Max Phase: Preclinical
Molecular Formula: C16H24ClN3O2
Molecular Weight: 325.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCCC[C@H](NC(=O)c2cc(Cl)c(N)cc2OC)C1
Standard InChI: InChI=1S/C16H24ClN3O2/c1-3-20-7-5-4-6-11(10-20)19-16(21)12-8-13(17)14(18)9-15(12)22-2/h8-9,11H,3-7,10,18H2,1-2H3,(H,19,21)/t11-/m0/s1
Standard InChI Key: UREJLDJPNXRLEF-NSHDSACASA-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: 325.84 | Molecular Weight (Monoisotopic): 325.1557 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.59 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 1.95 | CX LogD: 0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -1.55 |
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):