| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716821
Max Phase: Preclinical
Molecular Formula: C30H26N4O4S
Molecular Weight: 538.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2nc(SCc3ccccc3)ccc2n1
Standard InChI: InChI=1S/C30H26N4O4S/c35-29(26-18-34-27(31-26)15-16-28(33-34)39-20-23-9-5-2-6-10-23)32-25(30(36)37)17-21-11-13-24(14-12-21)38-19-22-7-3-1-4-8-22/h1-16,18,25H,17,19-20H2,(H,32,35)(H,36,37)
Standard InChI Key: OZXCXDNEHYFUFQ-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: 538.63 | Molecular Weight (Monoisotopic): 538.1675 | AlogP: 5.03 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.82 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.06 | CX Basic pKa: 0.24 | CX LogP: 6.23 | CX LogD: 2.76 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -1.17 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):