| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3682470
Max Phase: Preclinical
Molecular Formula: C31H31F3N4O8S3
Molecular Weight: 740.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CCN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1
Standard InChI: InChI=1S/C31H31F3N4O8S3/c1-45-24-12-14-38(17-24)30(40)21-6-4-20(5-7-21)22-8-11-25-26(16-22)47-29(37-25)27(28(39)36-13-15-49(35,43)44)48(41,42)18-19-2-9-23(10-3-19)46-31(32,33)34/h2-11,16,24,27H,12-15,17-18H2,1H3,(H,36,39)(H2,35,43,44)/t24-,27?/m0/s1
Standard InChI Key: NSXOZBRRZUKDOS-BXXZMZEQSA-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 740.80 | Molecular Weight (Monoisotopic): 740.1256 | AlogP: 3.78 | #Rotatable Bonds: 12 |
| 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: 7.43 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 2.82 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.22 | Np Likeness Score: -1.47 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):