ID: ALA3677464
Chembl Id: CHEMBL3677464
PubChem CID: 89964289
Max Phase: Preclinical
Molecular Formula: C25H22N4O5S3
Molecular Weight: 554.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cccc(CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c2nc3ccc(-c4ccccc4)cc3s2)c1
Standard InChI: InChI=1S/C25H22N4O5S3/c26-15-17-5-4-6-18(13-17)16-36(31,32)23(24(30)28-11-12-37(27,33)34)25-29-21-10-9-20(14-22(21)35-25)19-7-2-1-3-8-19/h1-10,13-14,23H,11-12,16H2,(H,28,30)(H2,27,33,34)
Standard InChI Key: UJZDQDKOEVYEOF-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: 554.68 | Molecular Weight (Monoisotopic): 554.0752 | AlogP: 2.90 | #Rotatable Bonds: 9 |
| Polar Surface Area: 160.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.43 | CX Basic pKa: ┄ | CX LogP: 2.33 | CX LogD: 2.04 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.63 |
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source(1):
