| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4555682
Max Phase: Preclinical
Molecular Formula: C25H21Cl2NO
Molecular Weight: 422.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cl)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1Cl
Standard InChI: InChI=1S/C25H21Cl2NO/c1-14-11-12-20(26)23(22(14)27)28-24(29)25(2)13-19-15-7-3-5-9-17(15)21(25)18-10-6-4-8-16(18)19/h3-12,19,21H,13H2,1-2H3,(H,28,29)
Standard InChI Key: HQGJTZLJWFUXLC-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D1 receptor 9720 Activities
Associated Targets(non-human)
Dopamine D1 receptor 1900 Activities
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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 |
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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: 422.36 | Molecular Weight (Monoisotopic): 421.1000 | AlogP: 6.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.57 | CX Basic pKa: | CX LogP: 7.23 | CX LogD: 7.23 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -0.30 |
References
| 1. Hall A, Provins L, Valade A.. (2019) Novel Strategies To Activate the Dopamine D1 Receptor: Recent Advances in Orthosteric Agonism and Positive Allosteric Modulation., 62 (1): [PMID:30525590] [10.1021/acs.jmedchem.8b01767] |
Source
Source(1):