| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2447982
Max Phase: Preclinical
Molecular Formula: C25H31Cl3FN3O
Molecular Weight: 441.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
Standard InChI: InChI=1S/C25H29ClFN3O.2ClH/c26-19-5-8-21-23(16-19)22(18-3-6-20(27)7-4-18)17-24(21)29-13-10-28(11-14-29)12-15-30-9-1-2-25(30)31;;/h3-8,16,22,24H,1-2,9-15,17H2;2*1H
Standard InChI Key: HLACQUMPUMJETO-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2 (5-HT2) receptor 2078 Activities
Dopamine D2 receptor 7893 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adrenergic receptor alpha-1 5652 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 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: 441.98 | Molecular Weight (Monoisotopic): 441.1983 | AlogP: 4.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.44 | CX LogP: 3.95 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -0.86 |
References
| 1. Bøgesø KP, Arnt J, Hyttel J, Pedersen H.. (1993) Stereospecific and selective 5-HT2 antagonism in a series of 5-substituted trans-1-piperazino-3-phenylindans., 36 (19): [PMID:8410990] [10.1021/jm00071a007] |
Source
Source(1):