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ID: ALA4514272
Max Phase: Preclinical
Molecular Formula: C22H23FN4O5S2
Molecular Weight: 506.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
Standard InChI: InChI=1S/C22H23FN4O5S2/c1-32-8-9-34(30,31)20(21(29)25-12-19(28)26-15-4-5-15)22-27-16-6-2-13(10-17(16)33-22)14-3-7-18(23)24-11-14/h2-3,6-7,10-11,15,20H,4-5,8-9,12H2,1H3,(H,25,29)(H,26,28)
Standard InChI Key: BPTVMSHTWFMDLP-UHFFFAOYSA-N
Associated Targets(Human)
Endothelial lipase 1021 Activities
Hepatic lipase 436 Activities
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Associated Targets(non-human)
Endothelial lipase 55 Activities
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Mus musculus 284745 Activities
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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: 506.58 | Molecular Weight (Monoisotopic): 506.1094 | AlogP: 1.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.35 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 0.94 | CX LogD: 0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.58 |
References
| 1. Kim SH, Johnson JA, Jiang J, Parkhurst B, Phillips M, Pi Z, Qiao JX, Tora G, Ye Chen A, Liu E, Yin X, Yang R, Zhao L, Taylor DS, Basso M, Behnia K, Onorato J, Chen XQ, Abell LM, Lu H, Locke G, Caporuscio C, Adam LP, Gordon D, Wexler RR, Finlay HJ.. (2019) Identification of substituted benzothiazole sulfones as potent and selective inhibitors of endothelial lipase., 29 (15): [PMID:31176700] [10.1016/j.bmcl.2019.05.048] |
Source
Source(1):