| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4749272
Max Phase: Preclinical
Molecular Formula: C24H22F3N3O2
Molecular Weight: 441.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
Standard InChI: InChI=1S/C24H22F3N3O2/c25-24(26,27)18-4-1-3-16(14-18)13-17-7-9-28-22(15-17)30-11-8-19-20(5-2-6-21(19)30)23(32)29-10-12-31/h1-7,9,14-15,31H,8,10-13H2,(H,29,32)
Standard InChI Key: PWFRKFVFXTYALZ-UHFFFAOYSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 52 435 Activities
Associated Targets(non-human)
G-protein coupled receptor 52 24 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 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 |
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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: 441.45 | Molecular Weight (Monoisotopic): 441.1664 | AlogP: 4.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 4.41 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.13 |
References
| 1. Wang P,Felsing DE,Chen H,Stutz SJ,Murphy RE,Cunningham KA,Allen JA,Zhou J. (2020) Discovery of Potent and Brain-Penetrant GPR52 Agonist that Suppresses Psychostimulant Behavior., 63 (22): [PMID:33198466] [10.1021/acs.jmedchem.0c01498] |
| 2. (2020) 1-heteroaryl-indoline-4-carboxamides as modulators of gpr52 useful for the treatment or prevention of disorders related thereto, |
Source
Source(2):