ID: ALA86189
Chembl Id: CHEMBL86189
PubChem CID: 10640178
Max Phase: Preclinical
Molecular Formula: C14H22N2O5S
Molecular Weight: 330.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)NO)cc1
Standard InChI: InChI=1S/C14H22N2O5S/c1-11(2)8-9-16(10-14(17)15-18)22(19,20)13-6-4-12(21-3)5-7-13/h4-7,11,18H,8-10H2,1-3H3,(H,15,17)
Standard InChI Key: YPCPCLGFXANQDQ-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: 330.41 | Molecular Weight (Monoisotopic): 330.1249 | AlogP: 1.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.74 | CX Basic pKa: ┄ | CX LogP: 1.15 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.23 |
| 1. MacPherson LJ, Bayburt EK, Capparelli MP, Carroll BJ, Goldstein R, Justice MR, Zhu L, Hu S, Melton RA, Fryer L, Goldberg RL, Doughty JR, Spirito S, Blancuzzi V, Wilson D, O'Byrne EM, Ganu V, Parker DT.. (1997) Discovery of CGS 27023A, a non-peptidic, potent, and orally active stromelysin inhibitor that blocks cartilage degradation in rabbits., 40 (16): [PMID:9258358] [10.1021/jm960871c] |
| 2. Jeng AY, Chou M, Parker DT.. (1998) Sulfonamide-based hydroxamic acids as potent inhibitors of mouse macrophage metalloelastase., 8 (8): [PMID:9871508] [10.1016/s0960-894x(98)00142-5] |
| 3. Ramsbeck D, Hamann A, Schlenzig D, Schilling S, Buchholz M.. (2017) First insight into structure-activity relationships of selective meprin β inhibitors., 27 (11): [PMID:28408220] [10.1016/j.bmcl.2017.04.012] |
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