ID: ALA3677501
Chembl Id: CHEMBL3677501
PubChem CID: 89969737
Max Phase: Preclinical
Molecular Formula: C32H35N5O9S3
Molecular Weight: 729.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)CCNC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C32H35N5O9S3/c33-49(43,44)19-13-34-29(38)28(48(41,42)18-12-35-32(40)46-21-22-4-2-1-3-5-22)30-36-26-11-10-25(20-27(26)47-30)23-6-8-24(9-7-23)31(39)37-14-16-45-17-15-37/h1-11,20,28H,12-19,21H2,(H,34,38)(H,35,40)(H2,33,43,44)
Standard InChI Key: QXJCBRGNMNUUPU-UHFFFAOYSA-N
| 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 |
| 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: 729.86 | Molecular Weight (Monoisotopic): 729.1597 | AlogP: 2.22 | #Rotatable Bonds: 13 |
| Polar Surface Area: 204.16 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.45 | CX Basic pKa: ┄ | CX LogP: 1.19 | CX LogD: 0.92 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.18 | Np Likeness Score: -1.34 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source(1):
