| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA198069
Max Phase: Preclinical
Molecular Formula: C23H26N4O2
Molecular Weight: 390.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1COc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)N1
Standard InChI: InChI=1S/C23H26N4O2/c28-22-16-29-23-20(25-22)8-3-9-21(23)27-13-11-26(12-14-27)10-4-5-17-15-24-19-7-2-1-6-18(17)19/h1-3,6-9,15,24H,4-5,10-14,16H2,(H,25,28)
Standard InChI Key: MKNKEMCPBIDCMA-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Associated Targets(non-human)
Serotonin transporter 6087 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D2 receptor 252 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin transporter 150 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: 390.49 | Molecular Weight (Monoisotopic): 390.2056 | AlogP: 3.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 8.34 | CX LogP: 3.27 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -0.86 |
References
| 1. Smid P, Coolen HK, Keizer HG, van Hes R, de Moes JP, den Hartog AP, Stork B, Plekkenpol RH, Niemann LC, Stroomer CN, Tulp MT, van Stuivenberg HH, McCreary AC, Hesselink MB, Herremans AH, Kruse CG.. (2005) Synthesis, structure-activity relationships, and biological properties of 1-heteroaryl-4-[omega-(1H-indol-3-yl)alkyl]piperazines, novel potential antipsychotics combining potent dopamine D2 receptor antagonism with potent serotonin reuptake inhibition., 48 (22): [PMID:16250644] [10.1021/jm050148z] |
Source
Source(1):