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ID: ALA3677502
PubChem CID: 89967462
Max Phase: Preclinical
Molecular Formula: C24H29N5O7S3
Molecular Weight: 595.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1
Standard InChI: InChI=1S/C24H29N5O7S3/c25-7-13-38(32,33)21(22(30)27-8-14-39(26,34)35)23-28-19-6-5-18(15-20(19)37-23)16-1-3-17(4-2-16)24(31)29-9-11-36-12-10-29/h1-6,15,21H,7-14,25H2,(H,27,30)(H2,26,34,35)
Standard InChI Key: VUSSSPQHLSKOEZ-UHFFFAOYSA-N
Molfile:
RDKit 2D 39 42 0 0 0 0 0 0 0 0999 V2000 6.8943 -6.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2976 -5.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 -4.4281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 -4.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -3.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 -4.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -5.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 -5.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -7.0223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 -8.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -9.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 -10.9210 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -11.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -10.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -11.9591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -3.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -1.7530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -2.9665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5018 3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 4.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7993 2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1021 3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3974 2.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3898 1.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0870 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7918 1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 7 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 17 1 0 22 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 34 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Molecular Weight: 595.72 | Molecular Weight (Monoisotopic): 595.1229 | AlogP: 0.26 | #Rotatable Bonds: 10 |
Polar Surface Area: 191.85 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 7.29 | CX Basic pKa: 8.15 | CX LogP: -1.94 | CX LogD: -1.95 |
Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -1.49 |
1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
2. Goodman, Krista B KB and 24 more authors. 2009-01-01 Discovery of potent, selective sulfonylfuran urea endothelial lipase inhibitors. [PMID:19058966] |
3. Sun, Shaoyi S and 15 more authors. 2013-12-15 Discovery of XEN445: a potent and selective endothelial lipase inhibitor raises plasma HDL-cholesterol concentration in mice. [PMID:24211162] |
4. and Abdel-Magid, Ahmed F AF. 2013-11-14 Endothelial lipase inhibitors for the treatment of atherosclerosis and cardiovascular disorders. [PMID:24900598] |
5. Johnson, James A JA and 22 more authors. 2018-12-13 Sulfonylated Benzothiazoles as Inhibitors of Endothelial Lipase. [PMID:30613337] |
6. Kim, Soong-Hoon SH and 25 more authors. 2019-08-01 Identification of substituted benzothiazole sulfones as potent and selective inhibitors of endothelial lipase. [PMID:31176700] |
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