Ethyl (E)-4-(3-((2-((4-bromophenyl)carbamoyl)hydrazono)methyl)-5-(tert-butyl)-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4202819

Chembl Id: CHEMBL4202819

PubChem CID: 145976011

Max Phase: Preclinical

Molecular Formula: C26H30BrN5O5

Molecular Weight: 572.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)NC1c1cc(/C=N/NC(=O)Nc2ccc(Br)cc2)c(O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C26H30BrN5O5/c1-6-37-23(34)20-14(2)29-24(35)31-21(20)15-11-16(22(33)19(12-15)26(3,4)5)13-28-32-25(36)30-18-9-7-17(27)8-10-18/h7-13,21,33H,6H2,1-5H3,(H2,29,31,35)(H2,30,32,36)/b28-13+

Standard InChI Key:  JQODCADRVKNPFZ-XODNFHPESA-N

Alternative Forms

  1. Parent:

    ALA4202819

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Associated Targets(Human)

LIG1 Tchem DNA ligase 1 (262 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DLD-1 (17511 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 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: 572.46Molecular Weight (Monoisotopic): 571.1430AlogP: 4.80#Rotatable Bonds: 6
Polar Surface Area: 141.15Molecular Species: NEUTRALHBA: 6HBD: 5
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.34CX Basic pKa: 0.76CX LogP: 4.29CX LogD: 4.29
Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.19Np Likeness Score: -1.26

References

1.  (2016)  (12): [10.1039/C6MD00447D]
2. Saquib M, Ansari MI, Johnson CR, Khatoon S, Kamil Hussain M, Coop A..  (2019)  Recent advances in the targeting of human DNA ligase I as a potential new strategy for cancer treatment.,  182  [PMID:31499361] [10.1016/j.ejmech.2019.111657]

Source