| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287320
Max Phase: Preclinical
Molecular Formula: C20H17F3N4O2
Molecular Weight: 402.38
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccnc(Cc3cc(F)cc(OC(F)F)c3)c2)c2c1C(=O)NCC2
Standard InChI: InChI=1S/C20H17F3N4O2/c1-11-18-17(3-5-25-19(18)28)27(26-11)15-2-4-24-14(10-15)7-12-6-13(21)9-16(8-12)29-20(22)23/h2,4,6,8-10,20H,3,5,7H2,1H3,(H,25,28)
Standard InChI Key: MVAUGYGNLFBWQC-UHFFFAOYSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 52 435 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 402.38 | Molecular Weight (Monoisotopic): 402.1304 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.10 | CX Basic pKa: 6.66 | CX LogP: 2.66 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.47 |
References
| 1. Poulter S, Austin N, Armstrong R, Barnes M, Bucknell SJ, Higueruelo A, Banerjee J, Mead A, Mould R, MacSweeney C, O'Brien MA, Stott LA, Watson SP.. (2023) The Identification of GPR52 Agonist HTL0041178, a Potential Therapy for Schizophrenia and Related Psychiatric Disorders., 14 (4): [PMID:37077397] [10.1021/acsmedchemlett.3c00052] |
Source
Source(1):