ID: ALA4547122

Max Phase: Preclinical

Molecular Formula: C15H15N7O3

Molecular Weight: 341.33

Molecule Type: Unknown

Associated Items:

Representations

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

Associated Targets(Human)

Urokinase-type plasminogen activator 2016 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 341.33Molecular Weight (Monoisotopic): 341.1236AlogP: 0.69#Rotatable Bonds: 3
Polar Surface Area: 179.16Molecular Species: NEUTRALHBA: 8HBD: 5
#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 8#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.77CX Basic pKa: 6.11CX LogP: 0.63CX LogD: 0.61
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.34Np Likeness Score: 0.01

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