| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284605
Max Phase: Preclinical
Molecular Formula: C19H17N5O2S
Molecular Weight: 379.45
Associated Items:
Representations
Canonical SMILES: O=C(CCCSc1nc(=O)c2ccccc2[nH]1)Nc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C19H17N5O2S/c25-16(23-18-20-14-8-3-4-9-15(14)21-18)10-5-11-27-19-22-13-7-2-1-6-12(13)17(26)24-19/h1-4,6-9H,5,10-11H2,(H,22,24,26)(H2,20,21,23,25)
Standard InChI Key: OFNBPHIWANZLRB-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 9 6779 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: 379.45 | Molecular Weight (Monoisotopic): 379.1103 | AlogP: 3.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 2.56 | CX LogP: 3.97 | CX LogD: 3.96 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: -1.51 |
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):