| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4879330
Max Phase: Preclinical
Molecular Formula: C24H21F4N3O2
Molecular Weight: 459.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC(O)CF)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1
Standard InChI: InChI=1S/C24H21F4N3O2/c25-12-17(32)13-30-24(33)19-2-1-3-22-18(19)5-7-31(22)16-4-6-29-15(11-16)8-14-9-20(26)23(28)21(27)10-14/h1-4,6,9-11,17,32H,5,7-8,12-13H2,(H,30,33)
Standard InChI Key: KGYJCEVTHPPPKV-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: 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: 459.44 | Molecular Weight (Monoisotopic): 459.1570 | AlogP: 3.84 | #Rotatable Bonds: 7 |
| 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: 13.76 | CX Basic pKa: 7.62 | CX LogP: 3.50 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.08 |
References
| 1. (2020) 1-heteroaryl-indoline-4-carboxamides as modulators of gpr52 useful for the treatment or prevention of disorders related thereto, |
Source
Source(1):