| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715199
Max Phase: Preclinical
Molecular Formula: C31H26ClN3O4
Molecular Weight: 540.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc(Cl)cc2)cn2cc(C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)C(=O)O)nc12
Standard InChI: InChI=1S/C31H26ClN3O4/c1-20-15-24(23-9-11-25(32)12-10-23)17-35-18-28(33-29(20)35)30(36)34-27(31(37)38)16-21-7-13-26(14-8-21)39-19-22-5-3-2-4-6-22/h2-15,17-18,27H,16,19H2,1H3,(H,34,36)(H,37,38)
Standard InChI Key: PTCKWBHTDIXPNJ-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: 540.02 | Molecular Weight (Monoisotopic): 539.1612 | AlogP: 5.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.93 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 3.99 | CX LogP: 5.55 | CX LogD: 2.92 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -0.95 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):