| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA291542
Max Phase: Preclinical
Molecular Formula: C26H34N2O4S
Molecular Weight: 470.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)Nc2ccccc2)CC1
Standard InChI: InChI=1S/C26H34N2O4S/c1-3-32-22-13-15-26(18-33,16-14-22)25(30)28-23(17-19-9-11-21(31-2)12-10-19)24(29)27-20-7-5-4-6-8-20/h4-12,22-23,33H,3,13-18H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-,26+/m0/s1
Standard InChI Key: PERUGQATUXFFFE-JCYRPKCISA-N
Associated Targets(Human)
MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
Associated Targets(non-human)
Timp3 Tissue inhibitor of metalloproteinases-3 (38 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mmp9 Matrix metalloproteinase 9 (38 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 470.64 | Molecular Weight (Monoisotopic): 470.2239 | AlogP: 4.26 | #Rotatable Bonds: 10 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.41 |
References
| 1. Fink CA, Carlson JE, Boehm C, McTaggart P, Qiao Y, Doughty J, Ganu V, Melton R, Goldberg R.. (1999) Design and synthesis of thiol containing inhibitors of matrix metalloproteinases., 9 (2): [PMID:10021927] [10.1016/s0960-894x(98)00716-1] |
Source
Source(1):