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ID: ALA47468
Max Phase: Preclinical
Molecular Formula: C33H35N3O6S2
Molecular Weight: 633.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H](CCSCc2ccccc2)C(=O)NO)cc1
Standard InChI: InChI=1S/C33H35N3O6S2/c1-42-28-17-19-29(20-18-28)44(40,41)36(30(33(38)35-39)21-22-43-24-25-11-5-2-6-12-25)23-31(37)34-32(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,30,32,39H,21-24H2,1H3,(H,34,37)(H,35,38)/t30-/m1/s1
Standard InChI Key: WHTRIFCXCJYQKX-SSEXGKCCSA-N
Associated Targets(Human)
MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)
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MMP13 Tchem Matrix metalloproteinase 13 (4133 Activities)
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Associated Targets(non-human)
Mmp2 Matrix metalloproteinase-2 (12 Activities)
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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: 633.79 | Molecular Weight (Monoisotopic): 633.1967 | AlogP: 4.79 | #Rotatable Bonds: 15 |
| Polar Surface Area: 125.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.71 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.10 | Np Likeness Score: -1.00 |
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):