| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA294088
Max Phase: Preclinical
Molecular Formula: C19H28N2O3S
Molecular Weight: 364.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(CS)CC[C@H](OC)CC1
Standard InChI: InChI=1S/C19H28N2O3S/c1-20-17(22)16(12-14-6-4-3-5-7-14)21-18(23)19(13-25)10-8-15(24-2)9-11-19/h3-7,15-16,25H,8-13H2,1-2H3,(H,20,22)(H,21,23)/t15-,16-,19+/m0/s1
Standard InChI Key: XVNMMQXJQJFAAW-TXPKVOOTSA-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: 364.51 | Molecular Weight (Monoisotopic): 364.1821 | AlogP: 1.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.07 |
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):