ID: ALA1962500
Chembl Id: CHEMBL1962500
Max Phase: Preclinical
Molecular Formula: C12H13N7O
Molecular Weight: 271.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NC(=O)c1nc(-c2ccccc2)c(N)nc1N
Standard InChI: InChI=1S/C12H13N7O/c13-9-7(6-4-2-1-3-5-6)17-8(10(14)18-9)11(20)19-12(15)16/h1-5H,(H4,13,14,18)(H4,15,16,19,20)
Standard InChI Key: TVRPKYLCKXYMIX-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: Small molecule | 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: 271.28 | Molecular Weight (Monoisotopic): 271.1182 | AlogP: -0.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 156.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 6.82 | CX LogP: 0.71 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.38 | Np Likeness Score: -0.32 |
| 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(1):
