| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA343838
Max Phase: Preclinical
Molecular Formula: C23H26N6OS
Molecular Weight: 434.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1[nH]nc2ccccc12
Standard InChI: InChI=1S/C23H26N6OS/c30-23(21-17-7-1-3-9-19(17)25-26-21)24-11-5-6-12-28-13-15-29(16-14-28)22-18-8-2-4-10-20(18)31-27-22/h1-4,7-10H,5-6,11-16H2,(H,24,30)(H,25,26)
Standard InChI Key: FHVURUHIMBFDDS-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D2 receptor 252 Activities
Serotonin 2 (5-HT2) receptor 200 Activities
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Serotonin 1a (5-HT1a) receptor 193 Activities
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Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 105 Activities
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Mus musculus 284745 Activities
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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: 434.57 | Molecular Weight (Monoisotopic): 434.1889 | AlogP: 3.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.48 | CX Basic pKa: 7.69 | CX LogP: 3.64 | CX LogD: 3.11 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.69 |
References
| 1. Norman MH, Navas F, Thompson JB, Rigdon GC.. (1996) Synthesis and evaluation of heterocyclic carboxamides as potential antipsychotic agents., 39 (24): [PMID:8941382] [10.1021/jm9603375] |
Source
Source(1):