| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575138
Max Phase: Preclinical
Molecular Formula: C15H15N7O2
Molecular Weight: 325.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(-c3nc(C(=O)NC(=N)N)c(N)nc3N)cc2c1
Standard InChI: InChI=1S/C15H15N7O2/c1-6-2-3-8-7(4-6)5-9(24-8)10-12(16)21-13(17)11(20-10)14(23)22-15(18)19/h2-5H,1H3,(H4,16,17,21)(H4,18,19,22,23)
Standard InChI Key: YYLYKJYHHLLBEG-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: 325.33 | Molecular Weight (Monoisotopic): 325.1287 | AlogP: 0.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 169.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 6.12 | CX LogP: 1.31 | CX LogD: 1.28 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: -0.21 |
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):