| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872688
Max Phase: Preclinical
Molecular Formula: C18H19N5O4S
Molecular Weight: 401.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(-n2nnc(-c3ccc(S(=O)(=O)NCC(=O)O)cc3)n2)cc1
Standard InChI: InChI=1S/C18H19N5O4S/c1-12(2)13-3-7-15(8-4-13)23-21-18(20-22-23)14-5-9-16(10-6-14)28(26,27)19-11-17(24)25/h3-10,12,19H,11H2,1-2H3,(H,24,25)
Standard InChI Key: WPGBLPRZWQNSSJ-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 9 6779 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 401.45 | Molecular Weight (Monoisotopic): 401.1158 | AlogP: 1.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.07 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: -0.12 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.77 |
References
| 1. Ayoup MS, Abu-Serie MM, Awad LF, Teleb M, Ragab HM, Amer A.. (2021) Halting colorectal cancer metastasis via novel dual nanomolar MMP-9/MAO-A quinoxaline-based inhibitors; design, synthesis, and evaluation., 222 [PMID:34116327] [10.1016/j.ejmech.2021.113558] |
Source
Source(1):