| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4563019
Max Phase: Preclinical
Molecular Formula: C22H18F2N6O6S2
Molecular Weight: 564.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(-c4ccc(C(=O)N5CCOCC5)c(F)c4)cc3s2)o1
Standard InChI: InChI=1S/C22H18F2N6O6S2/c23-14-7-11(1-2-12(14)22(32)30-3-5-35-6-4-30)13-8-17-16(9-15(13)24)27-21(37-17)19(31)20-29-28-18(36-20)10-26-38(25,33)34/h1-2,7-9,26H,3-6,10H2,(H2,25,33,34)
Standard InChI Key: KBNKBFXGKWROGE-UHFFFAOYSA-N
Associated Targets(Human)
Endothelial lipase 1021 Activities
Hepatic lipase 436 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Endothelial lipase 55 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: Unknown | 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: 564.55 | Molecular Weight (Monoisotopic): 564.0697 | AlogP: 1.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 170.61 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 0.38 | CX LogD: 0.36 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.97 |
References
| 1. Tora G, Kim SH, Pi Z, Johnson JA, Jiang J, Phillips M, Lloyd J, Abell LM, Lu H, Locke G, Adam LP, Taylor DS, Yin X, Behnia K, Zhao L, Yang R, Basso M, Caporuscio C, Chen AY, Liu E, Kirshgessner T, Onorato JM, Ryan C, Traeger SC, Gordon D, Wexler RR, Finlay HJ.. (2020) Identification of Reversible Small Molecule Inhibitors of Endothelial Lipase (EL) That Demonstrate HDL-C Increase In Vivo., 63 (4): [PMID:31990537] [10.1021/acs.jmedchem.9b01831] |
Source
Source(1):