| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA320428
Max Phase: Preclinical
Molecular Formula: C23H21NO2
Molecular Weight: 343.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc2c(cc1O)[C@H]1c3cc(-c4ccccc4)ccc3CN[C@@H]1CC2
Standard InChI: InChI=1S/C23H21NO2/c25-21-11-16-8-9-20-23(19(16)12-22(21)26)18-10-15(6-7-17(18)13-24-20)14-4-2-1-3-5-14/h1-7,10-12,20,23-26H,8-9,13H2/t20-,23-/m1/s1
Standard InChI Key: RMDMGQSKVJJQEX-NFBKMPQASA-N
Associated Targets(non-human)
Drd1 Dopamine D1 receptor (1900 Activities)
Drd2 Dopamine D2 receptor (7893 Activities)
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Adcy5 Adenylate cyclase type V (89 Activities)
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Drd1 Dopamine receptors; D1 & D2 (258 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: 343.43 | Molecular Weight (Monoisotopic): 343.1572 | AlogP: 4.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: 8.97 | CX LogP: 4.15 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: 0.82 |
References
| 1. Knoerzer TA, Watts VJ, Nichols DE, Mailman RB.. (1995) Synthesis and biological evaluation of a series of substituted benzo[a]phenanthridines as agonists at D1 and D2 dopamine receptors., 38 (16): [PMID:7636869] [10.1021/jm00016a009] |
Source
Source(1):