7-chloro-6-(4-ethoxyphenylamino)quinazoline-5,8-dione

ID: ALA2261614

Chembl Id: CHEMBL2261614

PubChem CID: 76330231

Max Phase: Preclinical

Molecular Formula: C16H12ClN3O3

Molecular Weight: 329.74

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1

Standard InChI:  InChI=1S/C16H12ClN3O3/c1-2-23-10-5-3-9(4-6-10)20-14-12(17)16(22)13-11(15(14)21)7-18-8-19-13/h3-8,20H,2H2,1H3

Standard InChI Key:  PPVQCOYCPFSWOH-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

HCT-15 (51914 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
XF498 (12972 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-2 (46422 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-OV-3 (52876 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 329.74Molecular Weight (Monoisotopic): 329.0567AlogP: 2.82#Rotatable Bonds: 4
Polar Surface Area: 81.18Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.13CX Basic pKa: CX LogP: 1.46CX LogD: 1.46
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.93Np Likeness Score: -0.78

References

1. Ryu C, Yi Y, Choi IH, Chae MJ, Han J, Jung O, Lee C.  (2004)  Synthesis and Cytotoxic Activity of 6-(Substituted-Phenyl)Amino-5,8-Quinazolinediones,  13  (5): [10.1007/s00044-004-0032-8]

Source