| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1788261
Max Phase: Preclinical
Molecular Formula: C17H27ClN4O2
Molecular Weight: 354.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(C)C[C@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1
Standard InChI: InChI=1S/C17H27ClN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/t12-/m0/s1
Standard InChI Key: WKQKHFBNIGVTEQ-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 |
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Properties
| Molecular Weight: 354.88 | Molecular Weight (Monoisotopic): 354.1823 | AlogP: 1.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.90 | CX LogP: 1.25 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.46 |
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):