| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280763
Max Phase: Preclinical
Molecular Formula: C19H17N5O4
Molecular Weight: 379.38
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccccc2n(CC(=O)NN/C=C\c2cccc([N+](=O)[O-])c2)c1=O
Standard InChI: InChI=1S/C19H17N5O4/c1-13-19(26)23(17-8-3-2-7-16(17)21-13)12-18(25)22-20-10-9-14-5-4-6-15(11-14)24(27)28/h2-11,20H,12H2,1H3,(H,22,25)/b10-9-
Standard InChI Key: TYSQUUASSKZFBG-KTKRTIGZSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
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: 379.38 | Molecular Weight (Monoisotopic): 379.1281 | AlogP: 1.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.44 | CX Basic pKa: 1.57 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.67 |
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):