| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278767
Max Phase: Preclinical
Molecular Formula: C24H24F3N3O5S
Molecular Weight: 523.53
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)N(C)C)cc1
Standard InChI: InChI=1S/C24H24F3N3O5S/c1-15-12-17(16-6-5-7-18(13-16)24(25,26)27)14-21(23(31)28-32)22(15)30(29(2)3)36(33,34)20-10-8-19(35-4)9-11-20/h5-14,32H,1-4H3,(H,28,31)
Standard InChI Key: IPKOKUIXGDZGRK-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: 523.53 | Molecular Weight (Monoisotopic): 523.1389 | AlogP: 4.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.83 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -1.05 |
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):