| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281328
Max Phase: Preclinical
Molecular Formula: C16H17N3O3S2
Molecular Weight: 363.46
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
Standard InChI: InChI=1S/C16H17N3O3S2/c17-16(18)19-11-1-3-12(4-2-11)22-13-5-7-15(8-6-13)24(20,21)10-14-9-23-14/h1-8,14H,9-10H2,(H4,17,18,19)
Standard InChI Key: BZKOBLHHRSTMHO-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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Matrix metalloproteinase 14 1592 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Matrix metalloproteinase 8 1942 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 |
|---|
Properties
| Molecular Weight: 363.46 | Molecular Weight (Monoisotopic): 363.0711 | AlogP: 2.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.27 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.90 | CX LogP: 1.72 | CX LogD: 0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: -0.80 |
References
| 1. Baidya SK, Amin SA, Jha T.. (2021) Outline of gelatinase inhibitors as anti-cancer agents: A patent mini-review for 2010-present., 213 [PMID:33279289] [10.1016/j.ejmech.2020.113044] |
Source
Source(1):