| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715003
Max Phase: Preclinical
Molecular Formula: C30H23Cl2N3O4
Molecular Weight: 560.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O)c1cn2ccc(-c3ccc(Cl)cc3)cc2n1
Standard InChI: InChI=1S/C30H23Cl2N3O4/c31-23-7-1-20(2-8-23)18-39-25-11-3-19(4-12-25)15-26(30(37)38)34-29(36)27-17-35-14-13-22(16-28(35)33-27)21-5-9-24(32)10-6-21/h1-14,16-17,26H,15,18H2,(H,34,36)(H,37,38)
Standard InChI Key: XNAYLDPWVNEEDR-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: 560.44 | Molecular Weight (Monoisotopic): 559.1066 | AlogP: 6.31 | #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: 5.84 | CX LogD: 2.99 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.99 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):