ID: ALA5090957

Max Phase: Preclinical

Molecular Formula: C23H17ClN6O4S

Molecular Weight: 508.95

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC1=C(C(=O)Nc2ncc(C(=O)O)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1

Standard InChI:  InChI=1S/C23H17ClN6O4S/c1-11-17(19(31)29-23-25-10-16(35-23)20(32)33)18(12-6-2-3-7-13(12)24)28-21(26-11)30-22-27-14-8-4-5-9-15(14)34-22/h2-10,18H,1H3,(H,32,33)(H,25,29,31)(H2,26,27,28,30)

Standard InChI Key:  AUEWAHXMKAVVPA-UHFFFAOYSA-N

Associated Targets(Human)

Galactokinase 959 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: 508.95Molecular Weight (Monoisotopic): 508.0721AlogP: 4.66#Rotatable Bonds: 5
Polar Surface Area: 141.74Molecular Species: ACIDHBA: 9HBD: 4
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.21CX Basic pKa: 3.82CX LogP: 3.17CX LogD: 0.54
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.30Np Likeness Score: -1.32

References

1.  (2021)  Galactokinase inhibitors, 

Source