| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790277
Max Phase: Preclinical
Molecular Formula: C23H22ClN3O3
Molecular Weight: 423.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
Standard InChI: InChI=1S/C23H22ClN3O3/c1-13(2)11-19-25-22-20(21(28)15-7-5-6-8-17(15)26(22)3)23(29)27(19)14-9-10-18(30-4)16(24)12-14/h5-10,12-13H,11H2,1-4H3
Standard InChI Key: MCZLVBATDDLDAC-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D5 receptor 1597 Activities
Dopamine D1 receptor 9720 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 423.90 | Molecular Weight (Monoisotopic): 423.1350 | AlogP: 4.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.02 |
References
| 1. Luderman KD,Jain P,Benjamin Free R,Conroy JL,Aubé J,Sibley DR,Frankowski KJ. (2021) Development of pyrimidone D1 dopamine receptor positive allosteric modulators., 31 [PMID:33221389] [10.1016/j.bmcl.2020.127696] |
Source
Source(1):