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1-(2-((2-aminoethyl)(methyl)amino)-4-methylquinolin-6-yl)-3-(3-(4-ethylpiperazin-1-yl)propyl)thiourea ID: ALA4522859
Chembl Id: CHEMBL4522859
PubChem CID: 134497719
Max Phase: Preclinical
Molecular Formula: C23H37N7S
Molecular Weight: 443.67
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCN1CCN(CCCNC(=S)Nc2ccc3nc(N(C)CCN)cc(C)c3c2)CC1
Standard InChI: InChI=1S/C23H37N7S/c1-4-29-12-14-30(15-13-29)10-5-9-25-23(31)26-19-6-7-21-20(17-19)18(2)16-22(27-21)28(3)11-8-24/h6-7,16-17H,4-5,8-15,24H2,1-3H3,(H2,25,26,31)
Standard InChI Key: WRFGNVYCIZZKQA-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 443.67Molecular Weight (Monoisotopic): 443.2831AlogP: 2.25#Rotatable Bonds: 9Polar Surface Area: 72.69Molecular Species: BASEHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.50CX Basic pKa: 9.62CX LogP: 2.85CX LogD: -0.19Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.40Np Likeness Score: -1.90
References 1. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same,