ID: ALA3677444
Chembl Id: CHEMBL3677444
PubChem CID: 89962483
Max Phase: Preclinical
Molecular Formula: C25H30N4O8S3
Molecular Weight: 610.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1
Standard InChI: InChI=1S/C25H30N4O8S3/c1-36-13-15-39(32,33)22(23(30)27-8-14-40(26,34)35)24-28-20-7-6-19(16-21(20)38-24)17-2-4-18(5-3-17)25(31)29-9-11-37-12-10-29/h2-7,16,22H,8-15H2,1H3,(H,27,30)(H2,26,34,35)
Standard InChI Key: YFZINBSYHYOTNS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 610.74 | Molecular Weight (Monoisotopic): 610.1226 | AlogP: 0.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 175.06 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.44 | CX Basic pKa: ┄ | CX LogP: -0.22 | CX LogD: -0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: -1.57 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source(1):
