| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4554541
Max Phase: Preclinical
Molecular Formula: C14H12ClN7O2
Molecular Weight: 345.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NC(=O)c1nc(-c2cc3cc(Cl)ccc3o2)c(N)nc1N
Standard InChI: InChI=1S/C14H12ClN7O2/c15-6-1-2-7-5(3-6)4-8(24-7)9-11(16)21-12(17)10(20-9)13(23)22-14(18)19/h1-4H,(H4,16,17,21)(H4,18,19,22,23)
Standard InChI Key: XXUHULBINIOYER-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: 345.75 | Molecular Weight (Monoisotopic): 345.0741 | AlogP: 1.33 | #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: 6.11 | CX LogP: 1.40 | CX LogD: 1.37 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: -0.39 |
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):