| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717036
Max Phase: Preclinical
Molecular Formula: C30H25ClFN3O4
Molecular Weight: 546.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(Cc1ccc(OCc2ccccc2F)cc1)C(=O)O)C1=NC2C=C(c3ccc(Cl)cc3)C=CN2C1
Standard InChI: InChI=1S/C30H25ClFN3O4/c31-23-9-7-20(8-10-23)21-13-14-35-17-27(33-28(35)16-21)29(36)34-26(30(37)38)15-19-5-11-24(12-6-19)39-18-22-3-1-2-4-25(22)32/h1-14,16,26,28H,15,17-18H2,(H,34,36)(H,37,38)
Standard InChI Key: LNFRLPIVEQEBCG-UHFFFAOYSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 34 197 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 546.00 | Molecular Weight (Monoisotopic): 545.1518 | AlogP: 4.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.23 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 1.70 | CX LogP: 5.83 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.40 | Np Likeness Score: -0.51 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):