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ID: ALA299265
Max Phase: Preclinical
Molecular Formula: C27H37N3O3S
Molecular Weight: 483.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(N(C)C)cc2)CC1
Standard InChI: InChI=1S/C27H37N3O3S/c1-4-33-23-14-16-27(19-34,17-15-23)26(32)29-24(18-20-8-6-5-7-9-20)25(31)28-21-10-12-22(13-11-21)30(2)3/h5-13,23-24,34H,4,14-19H2,1-3H3,(H,28,31)(H,29,32)/t23-,24-,27+/m0/s1
Standard InChI Key: PNQCADZPOYCSOB-NLJOTIRTSA-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)
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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: 483.68 | Molecular Weight (Monoisotopic): 483.2556 | AlogP: 4.31 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.67 | 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: 4.60 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -0.62 |
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):