ID: ALA4102524
Chembl Id: CHEMBL4102524
PubChem CID: 11342691
Max Phase: Preclinical
Molecular Formula: C37H43N3O5S
Molecular Weight: 641.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCNC(=O)c1ccc(-c2nc(CN(Cc3ccc(OCC(=O)O)cc3)C(=O)CCc3ccccc3)cs2)cc1
Standard InChI: InChI=1S/C37H43N3O5S/c1-2-3-4-5-6-10-23-38-36(44)30-16-18-31(19-17-30)37-39-32(27-46-37)25-40(34(41)22-15-28-11-8-7-9-12-28)24-29-13-20-33(21-14-29)45-26-35(42)43/h7-9,11-14,16-21,27H,2-6,10,15,22-26H2,1H3,(H,38,44)(H,42,43)
Standard InChI Key: XEKRVDVNLZIACS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 641.83 | Molecular Weight (Monoisotopic): 641.2923 | AlogP: 7.53 | #Rotatable Bonds: 19 |
| Polar Surface Area: 108.83 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.56 | CX Basic pKa: 1.84 | CX LogP: 7.27 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.10 | Np Likeness Score: -1.24 |
| 1. (2011) GLEPP-1 inhibitors in the treatment of autoimmune and/or inflammatory disorders, |
Source(1):
