| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3718428
Max Phase: Preclinical
Molecular Formula: C30H24ClN3O4
Molecular Weight: 525.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2ccc(-c3ccc(Cl)cc3)cc2n1
Standard InChI: InChI=1S/C30H24ClN3O4/c31-24-10-8-22(9-11-24)23-14-15-34-18-27(32-28(34)17-23)29(35)33-26(30(36)37)16-20-6-12-25(13-7-20)38-19-21-4-2-1-3-5-21/h1-15,17-18,26H,16,19H2,(H,33,35)(H,36,37)/t26-/m0/s1
Standard InChI Key: KXXPBICIHLTPLB-SANMLTNESA-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: 525.99 | Molecular Weight (Monoisotopic): 525.1455 | AlogP: 5.66 | #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: 3.79 | CX Basic pKa: 2.93 | CX LogP: 5.23 | CX LogD: 2.39 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -1.06 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):