| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA160209
Max Phase: Preclinical
Molecular Formula: C24H30ClN3O2
Molecular Weight: 427.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1Cl
Standard InChI: InChI=1S/C24H30ClN3O2/c1-18-5-4-6-22(24(18)25)28-14-12-27(13-15-28)11-2-3-16-30-20-9-7-19-8-10-23(29)26-21(19)17-20/h4-7,9,17H,2-3,8,10-16H2,1H3,(H,26,29)
Standard InChI Key: WGYVTXHNBSFBAM-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine transporter 139 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alpha-1 adrenergic receptor 91 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: 427.98 | Molecular Weight (Monoisotopic): 427.2027 | AlogP: 4.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 7.59 | CX LogP: 4.81 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.02 |
References
| 1. Oshiro Y, Sato S, Kurahashi N, Tanaka T, Kikuchi T, Tottori K, Uwahodo Y, Nishi T.. (1998) Novel antipsychotic agents with dopamine autoreceptor agonist properties: synthesis and pharmacology of 7-[4-(4-phenyl-1-piperazinyl)butoxy]-3,4-dihydro-2(1H)-quinolinone derivatives., 41 (5): [PMID:9513593] [10.1021/jm940608g] |
Source
Source(1):