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

Alternative Forms

  1. Parent:

    ALA4522859

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Associated Targets(Human)

RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAD52 Tchem DNA repair protein RAD52 homolog (856 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

Calculated Properties

Molecular Weight: 443.67Molecular Weight (Monoisotopic): 443.2831AlogP: 2.25#Rotatable Bonds: 9
Polar 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: -0.19
Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.40Np Likeness Score: -1.90

References

1.  (2018)  Inhibitors of RAD52 Recombination Protein and Methods Using Same, 

Source