| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3753558
Max Phase: Preclinical
Molecular Formula: C18H24NO6PS
Molecular Weight: 413.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(C)C)P(=O)(O)O)cc1
Standard InChI: InChI=1S/C18H24NO6PS/c1-14(2)18(26(20,21)22)19(13-15-7-5-4-6-8-15)27(23,24)17-11-9-16(25-3)10-12-17/h4-12,14,18H,13H2,1-3H3,(H2,20,21,22)
Standard InChI Key: ASTJJUWBMDTOOS-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 8 1942 Activities
Matrix metalloproteinase 9 6779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Matrix metalloproteinase 13 4133 Activities
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Matrix metalloproteinase-2 6627 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 413.43 | Molecular Weight (Monoisotopic): 413.1062 | AlogP: 3.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.14 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.48 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.77 |
References
| 1. Beutel B, Daniliuc CG, Riemann B, Schäfers M, Haufe G.. (2016) Fluorinated matrix metalloproteinases inhibitors--Phosphonate based potential probes for positron emission tomography., 24 (4): [PMID:26810711] [10.1016/j.bmc.2016.01.017] |
Source
Source(1):