| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA301977
Max Phase: Preclinical
Molecular Formula: C21H26N4O9S
Molecular Weight: 510.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C21H26N4O9S/c1-21(2,3)34-20(27)22-17-11-16(9-10-18(17)33-4)35(31,32)24(13-19(26)23-28)12-14-5-7-15(8-6-14)25(29)30/h5-11,28H,12-13H2,1-4H3,(H,22,27)(H,23,26)
Standard InChI Key: ATNNMKHWMHMLHP-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-1 7046 Activities
Matrix metalloproteinase-2 6627 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Matrix metalloproteinase 8 1942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Matrix metalloproteinase 9 6779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Collagenase 153 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 510.53 | Molecular Weight (Monoisotopic): 510.1420 | AlogP: 2.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 177.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.74 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -1.66 |
References
| 1. Scozzafava A, Supuran CT.. (2000) Protease inhibitors: synthesis of potent bacterial collagenase and matrix metalloproteinase inhibitors incorporating N-4-nitrobenzylsulfonylglycine hydroxamate moieties., 43 (9): [PMID:10794702] [10.1021/jm990594k] |
Source
Source(1):