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ID: ALA5272175
Max Phase: Preclinical
Molecular Formula: C26H31N3O5S
Molecular Weight: 497.62
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Cc3ccc(CN(C)C)cc3)cc2C(=O)NO)cc1
Standard InChI: InChI=1S/C26H31N3O5S/c1-18-14-21(15-19-6-8-20(9-7-19)17-28(2)3)16-24(26(30)27-31)25(18)29(4)35(32,33)23-12-10-22(34-5)11-13-23/h6-14,16,31H,15,17H2,1-5H3,(H,27,30)
Standard InChI Key: AYTZJEWKGLEPFF-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 9 6779 Activities
Matrix metalloproteinase-1 7046 Activities
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Matrix metalloproteinase 13 4133 Activities
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ADAM17 3550 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 497.62 | Molecular Weight (Monoisotopic): 497.1984 | AlogP: 3.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.18 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.60 | CX Basic pKa: 9.21 | CX LogP: 3.32 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -0.98 |
References
| 1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T.. (2020) Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview., 194 [PMID:32224379] [10.1016/j.ejmech.2020.112260] |
Source
Source(1):