| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275421
Max Phase: Preclinical
Molecular Formula: C24H22N6O5S
Molecular Weight: 506.54
Associated Items:
Representations
Canonical SMILES: O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5cncnc5)cc4)nn3)cc2)CCOCC1
Standard InChI: InChI=1S/C24H22N6O5S/c31-23(28-32)24(9-11-35-12-10-24)36(33,34)21-7-5-20(6-8-21)30-15-22(27-29-30)18-3-1-17(2-4-18)19-13-25-16-26-14-19/h1-8,13-16,32H,9-12H2,(H,28,31)
Standard InChI Key: WFGLKKYZDCKZGM-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
Matrix metalloproteinase 9 6779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 506.54 | Molecular Weight (Monoisotopic): 506.1372 | AlogP: 2.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 149.19 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.66 | CX Basic pKa: 1.26 | CX LogP: 1.59 | CX LogD: 1.57 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.43 |
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):