Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4547122
Max Phase: Preclinical
Molecular Formula: C15H15N7O3
Molecular Weight: 341.33
Molecule Type: Unknown
Associated Items:
ID: ALA4547122
Max Phase: Preclinical
Molecular Formula: C15H15N7O3
Molecular Weight: 341.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc2cc(-c3nc(C(=O)NC(=N)N)c(N)nc3N)oc2c1
Standard InChI: InChI=1S/C15H15N7O3/c1-24-7-3-2-6-4-9(25-8(6)5-7)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: SRWPULZHZGLGIJ-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 341.33 | Molecular Weight (Monoisotopic): 341.1236 | AlogP: 0.69 | #Rotatable Bonds: 3 |
Polar Surface Area: 179.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
#RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 11.77 | CX Basic pKa: 6.11 | CX LogP: 0.63 | CX LogD: 0.61 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: 0.01 |
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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