| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3682474
Max Phase: Preclinical
Molecular Formula: C30H29F3N4O7S3
Molecular Weight: 710.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(O)CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5cccc(C(F)(F)F)c5)sc4c3)cc2)C1
Standard InChI: InChI=1S/C30H29F3N4O7S3/c1-29(40)16-37(17-29)28(39)20-7-5-19(6-8-20)21-9-10-23-24(14-21)45-27(36-23)25(26(38)35-11-12-47(34,43)44)46(41,42)15-18-3-2-4-22(13-18)30(31,32)33/h2-10,13-14,25,40H,11-12,15-17H2,1H3,(H,35,38)(H2,34,43,44)
Standard InChI Key: RLRULPWNWKGBJK-UHFFFAOYSA-N
Associated Targets(Human)
Hepatic lipase 436 Activities
Endothelial lipase 1021 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 710.78 | Molecular Weight (Monoisotopic): 710.1150 | AlogP: 3.25 | #Rotatable Bonds: 10 |
| Polar Surface Area: 176.83 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 1.84 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.22 | Np Likeness Score: -1.33 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):