| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA396881
Max Phase: Preclinical
Molecular Formula: C21H26N4O2S
Molecular Weight: 398.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCOc2ccc3[nH]c(=S)[nH]c3c2)CC1
Standard InChI: InChI=1S/C21H26N4O2S/c1-26-20-6-3-2-5-19(20)25-12-10-24(11-13-25)9-4-14-27-16-7-8-17-18(15-16)23-21(28)22-17/h2-3,5-8,15H,4,9-14H2,1H3,(H2,22,23,28)
Standard InChI Key: FUSUKSWNUZIJFY-UHFFFAOYSA-N
Associated Targets(non-human)
CHO 4503 Activities
Dopamine D2 receptor 7893 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 2a (5-HT2a) receptor 3540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 1a (5-HT1a) receptor 8655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 89 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 398.53 | Molecular Weight (Monoisotopic): 398.1776 | AlogP: 3.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 7.61 | CX LogP: 3.54 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.55 |
References
| 1. Tomić M, Ignjatović D, Tovilović G, Andrić D, Roglić G, Kostić-Rajacić S.. (2007) Two new phenylpiperazines with atypical antipsychotic potential., 17 (21): [PMID:17870534] [10.1016/j.bmcl.2007.08.066] |
Source
Source(1):