| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA47414
Max Phase: Preclinical
Molecular Formula: C27H32N2O4S2
Molecular Weight: 512.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN([C@@H](CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C27H32N2O4S2/c1-21(2)19-29(26(27(30)28-31)17-18-34-20-22-9-5-3-6-10-22)35(32,33)25-15-13-24(14-16-25)23-11-7-4-8-12-23/h3-16,21,26,31H,17-20H2,1-2H3,(H,28,30)/t26-/m0/s1
Standard InChI Key: MVTUAPMXVXQWFM-SANMLTNESA-N
Associated Targets(Human)
MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)
MMP13 Tchem Matrix metalloproteinase 13 (4133 Activities)
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MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
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Associated Targets(non-human)
Mmp2 Matrix metalloproteinase-2 (12 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mmp9 Matrix metalloproteinase 9 (44 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: 512.70 | Molecular Weight (Monoisotopic): 512.1803 | AlogP: 5.20 | #Rotatable Bonds: 12 |
| Polar Surface Area: 86.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.71 | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 5.41 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: -0.92 |
References
| 1. Hanessian S, Bouzbouz S, Boudon A, Tucker GC, Peyroulan D.. (1999) Picking the S1, S1' and S2' pockets of matrix metalloproteinases. A niche for potent acyclic sulfonamide inhibitors., 9 (12): [PMID:10397503] [10.1016/s0960-894x(99)00259-0] |
Source
Source(1):