diethyl (3-(4-((6-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)-1H-1,2,3-triazol-1-yl)-2-hydroxypropyl)phosphonate

ID: ALA5284729

Chembl Id: CHEMBL5284729

Max Phase: Preclinical

Molecular Formula: C22H24BrN4O6P

Molecular Weight: 551.33

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CC(O)Cn1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C22H24BrN4O6P/c1-3-32-34(31,33-4-2)13-15(28)12-26-10-14(24-25-26)11-27-21(29)17-7-5-6-16-19(23)9-8-18(20(16)17)22(27)30/h5-10,15,28H,3-4,11-13H2,1-2H3

Standard InChI Key:  VIJLKEWUPZYDGC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5284729

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Associated Targets(Human)

CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HMEC-1 (426 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

L1210 (27553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 551.33Molecular Weight (Monoisotopic): 550.0617AlogP: 3.62#Rotatable Bonds: 10
Polar Surface Area: 123.85Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.15CX LogP: 1.99CX LogD: 1.99
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.30Np Likeness Score: -1.00

References

1. Tomczyk MD, Walczak KZ..  (2018)  l,8-Naphthalimide based DNA intercalators and anticancer agents. A systematic review from 2007 to 2017.,  159  [PMID:30312931] [10.1016/j.ejmech.2018.09.055]

Source