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ID: ALA413270
Max Phase: Preclinical
Molecular Formula: C26H31F3N2O4S
Molecular Weight: 524.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Standard InChI: InChI=1S/C26H31F3N2O4S/c1-2-34-20-12-14-25(17-36,15-13-20)24(33)31-22(16-18-6-4-3-5-7-18)23(32)30-19-8-10-21(11-9-19)35-26(27,28)29/h3-11,20,22,36H,2,12-17H2,1H3,(H,30,32)(H,31,33)/t20-,22-,25+/m0/s1
Standard InChI Key: QHKXZDFWYMKYHX-UWDQQESISA-N
Associated Targets(Human)
MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
Associated Targets(non-human)
Timp3 Tissue inhibitor of metalloproteinases-3 (38 Activities)
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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: 524.61 | Molecular Weight (Monoisotopic): 524.1957 | AlogP: 5.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 6.02 | CX LogD: 6.01 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.38 | 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):