ID: ALA4067333
Chembl Id: CHEMBL4067333
PubChem CID: 11353683
Max Phase: Preclinical
Molecular Formula: C34H34F3NO4
Molecular Weight: 577.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCC#Cc1ccc(CN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccc(O)c(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C34H34F3NO4/c1-2-3-4-5-6-7-8-9-11-25-14-16-27(17-15-25)24-38(29-19-20-31(39)30(23-29)33(41)42)32(40)21-18-26-12-10-13-28(22-26)34(35,36)37/h10,12-23,39H,2-8,24H2,1H3,(H,41,42)/b21-18+
Standard InChI Key: XRQDWBZEJGLGQQ-DYTRJAOYSA-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: 577.64 | Molecular Weight (Monoisotopic): 577.2440 | AlogP: 8.46 | #Rotatable Bonds: 12 |
| Polar Surface Area: 77.84 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.61 | CX Basic pKa: ┄ | CX LogP: 10.14 | CX LogD: 6.63 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.13 | Np Likeness Score: -0.55 |
| 1. (2011) GLEPP-1 inhibitors in the treatment of autoimmune and/or inflammatory disorders, |
Source(1):
