| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779641
Max Phase: Preclinical
Molecular Formula: C22H20ClN3O2
Molecular Weight: 393.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H20ClN3O2/c1-13(2)12-18-24-21-19(20(27)16-6-4-5-7-17(16)25(21)3)22(28)26(18)15-10-8-14(23)9-11-15/h4-11,13H,12H2,1-3H3
Standard InChI Key: IWIKPPNCDBOEMO-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 393.87 | Molecular Weight (Monoisotopic): 393.1244 | AlogP: 4.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | 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):