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ID: ALA2447981
Max Phase: Preclinical
Molecular Formula: C24H29Cl3FN3O2
Molecular Weight: 443.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.O=C1OCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
Standard InChI: InChI=1S/C24H27ClFN3O2.2ClH/c25-18-3-6-20-22(15-18)21(17-1-4-19(26)5-2-17)16-23(20)28-10-7-27(8-11-28)9-12-29-13-14-31-24(29)30;;/h1-6,15,21,23H,7-14,16H2;2*1H
Standard InChI Key: NBPOREIXFPLMGE-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2 (5-HT2) receptor 2078 Activities
Dopamine D2 receptor 7893 Activities
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Adrenergic receptor alpha-1 5652 Activities
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Rattus norvegicus 775804 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 |
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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: 443.95 | Molecular Weight (Monoisotopic): 443.1776 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.39 | CX LogP: 4.17 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -1.03 |
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):