| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476829
Max Phase: Preclinical
Molecular Formula: C13H16N8O3
Molecular Weight: 332.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N)c(OC)n1
Standard InChI: InChI=1S/C13H16N8O3/c1-23-6-4-3-5(12(18-6)24-2)7-9(14)20-10(15)8(19-7)11(22)21-13(16)17/h3-4H,1-2H3,(H4,14,15,20)(H4,16,17,21,22)
Standard InChI Key: GFUUOXDSTFZZTN-UHFFFAOYSA-N
Associated Targets(Human)
Urokinase-type plasminogen activator 2016 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: 332.32 | Molecular Weight (Monoisotopic): 332.1345 | AlogP: -0.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 188.14 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.82 | CX Basic pKa: 6.34 | CX LogP: 0.37 | CX LogD: 0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.36 | Np Likeness Score: -0.49 |
References
| 1. Buckley BJ, Majed H, Aboelela A, Minaei E, Jiang L, Fildes K, Cheung CY, Johnson D, Bachovchin D, Cook GM, Huang M, Ranson M, Kelso MJ.. (2019) 6-Substituted amiloride derivatives as inhibitors of the urokinase-type plasminogen activator for use in metastatic disease., 29 (24): [PMID:31679971] [10.1016/j.bmcl.2019.126753] |
Source
Source(1):