| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4764398
Max Phase: Preclinical
Molecular Formula: C25H24ClN3O3
Molecular Weight: 449.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
Standard InChI: InChI=1S/C25H24ClN3O3/c1-28-19-11-7-6-10-17(19)22(30)21-24(28)27-23(15-8-4-3-5-9-15)29(25(21)31)16-12-13-20(32-2)18(26)14-16/h6-7,10-15H,3-5,8-9H2,1-2H3
Standard InChI Key: MNPXMWJDPQJNRW-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 |
|---|
Properties
| Molecular Weight: 449.94 | Molecular Weight (Monoisotopic): 449.1506 | AlogP: 4.95 | #Rotatable Bonds: 3 |
| 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: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.89 |
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):