| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA465696
Max Phase: Preclinical
Molecular Formula: C29H24ClNO3
Molecular Weight: 433.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCc2cc(-c3cccc4c3oc3ccccc34)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
Standard InChI: InChI=1S/C29H23NO3.ClH/c1-30-12-11-17-13-18(19-6-4-7-21-20-5-2-3-8-25(20)33-29(19)21)14-22-26(17)23(30)15-16-9-10-24(31)28(32)27(16)22;/h2-10,13-14,23,31-32H,11-12,15H2,1H3;1H/t23-;/m1./s1
Standard InChI Key: BDRWETGQFGCXLQ-GNAFDRTKSA-N
Associated Targets(non-human)
Dopamine receptor D2 and D3 225 Activities
Mus musculus 284745 Activities
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Dopamine D3 receptor 1050 Activities
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Dopamine D2 receptor 7893 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: 433.51 | Molecular Weight (Monoisotopic): 433.1678 | AlogP: 6.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 7.77 | CX LogP: 5.69 | CX LogD: 5.38 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: 1.02 |
References
| 1. Sipos A, Kiss B, Schmidt E, Greiner I, Berényi S.. (2008) Synthesis and neuropharmacological evaluation of 2-aryl- and alkylapomorphines., 16 (7): [PMID:18289859] [10.1016/j.bmc.2008.01.057] |
Source
Source(1):