ID: ALA3672666
Chembl Id: CHEMBL3672666
PubChem CID: 89962388
Max Phase: Preclinical
Molecular Formula: C25H34N6O7S3
Molecular Weight: 626.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cn2)CC1
Standard InChI: InChI=1S/C25H34N6O7S3/c1-25(2,3)38-24(33)30-10-7-18(8-11-30)31-15-17(14-28-31)16-5-6-19-20(13-16)39-23(29-19)21(40(4,34)35)22(32)27-9-12-41(26,36)37/h5-6,13-15,18,21H,7-12H2,1-4H3,(H,27,32)(H2,26,36,37)
Standard InChI Key: GLBYMDHGXZTTFK-UHFFFAOYSA-N
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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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 626.78 | Molecular Weight (Monoisotopic): 626.1651 | AlogP: 2.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 183.65 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.48 | CX Basic pKa: 2.08 | CX LogP: -0.05 | CX LogD: -0.31 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.38 | Np Likeness Score: -1.56 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
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