3,3'-(2,2'-(4-Fuorophenylazanediyl)bis(ethane-2,1-diyl))bis-(4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)

ID: ALA2419258

PubChem CID: 44255957

Max Phase: Preclinical

Molecular Formula: C20H18FN13O4

Molecular Weight: 523.45

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NC(=O)c1ncn2c(=O)n(CCN(CCn3nnc4c(C(N)=O)ncn4c3=O)c3ccc(F)cc3)nnc12

Standard InChI:  InChI=1S/C20H18FN13O4/c21-11-1-3-12(4-2-11)30(5-7-33-19(37)31-9-24-13(15(22)35)17(31)26-28-33)6-8-34-20(38)32-10-25-14(16(23)36)18(32)27-29-34/h1-4,9-10H,5-8H2,(H2,22,35)(H2,23,36)

Standard InChI Key:  QLVWOUOZWCIPKQ-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

A2058 (690 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SNB-19 (46794 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A2780 (11979 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: 523.45Molecular Weight (Monoisotopic): 523.1589AlogP: -2.57#Rotatable Bonds: 9
Polar Surface Area: 219.58Molecular Species: NEUTRALHBA: 15HBD: 2
#RO5 Violations: 2HBA (Lipinski): 17HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.16CX Basic pKa: 2.03CX LogP: 1.32CX LogD: 1.32
Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.20Np Likeness Score: -1.30

References

1. Pletsas D, Garelnabi EA, Li L, Phillips RM, Wheelhouse RT..  (2013)  Synthesis and quantitative structure-activity relationship of imidazotetrazine prodrugs with activity independent of O6-methylguanine-DNA-methyltransferase, DNA mismatch repair, and p53.,  56  (17): [PMID:23895620] [10.1021/jm401121k]

Source