ID: ALA4589488
Chembl Id: CHEMBL4589488
PubChem CID: 155569306
Max Phase: Preclinical
Molecular Formula: C13H15N7OS
Molecular Weight: 317.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CSc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N)cc1
Standard InChI: InChI=1S/C13H15N7OS/c1-22-7-4-2-6(3-5-7)8-10(14)19-11(15)9(18-8)12(21)20-13(16)17/h2-5H,1H3,(H4,14,15,19)(H4,16,17,20,21)
Standard InChI Key: UKAJXNJORCTNKQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 317.38 | Molecular Weight (Monoisotopic): 317.1059 | AlogP: 0.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 156.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 6.54 | CX LogP: 1.34 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.32 | Np Likeness Score: -0.63 |
| 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] |
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