| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280430
Max Phase: Preclinical
Molecular Formula: C20H22N2O5S2
Molecular Weight: 434.54
Associated Items:
Representations
Canonical SMILES: CCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1
Standard InChI: InChI=1S/C20H22N2O5S2/c1-4-14-7-10-18(28-14)17-11-16(21-27-17)13-5-8-15(9-6-13)29(25,26)22-19(12(2)3)20(23)24/h5-12,19,22H,4H2,1-3H3,(H,23,24)/t19-/m0/s1
Standard InChI Key: YUKZMFUVSSRXAN-IBGZPJMESA-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 12 1130 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: 434.54 | Molecular Weight (Monoisotopic): 434.0970 | AlogP: 4.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.50 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.10 | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.58 |
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):