(1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methyl 2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl succinate

ID: ALA5192190

PubChem CID: 168288304

Max Phase: Preclinical

Molecular Formula: C41H35ClN6O10

Molecular Weight: 807.22

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCCc1nc(Cl)c(COC(=O)CCC(=O)Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C41H35ClN6O10/c1-2-3-8-33-43-40(42)28(48(33)20-22-9-11-23(12-10-22)26-6-4-5-7-27(26)41-44-46-47-45-41)21-56-34(52)15-16-35(53)57-31-17-24(13-14-29(31)50)39-38(55)37(54)36-30(51)18-25(49)19-32(36)58-39/h4-7,9-14,17-19,49-51,55H,2-3,8,15-16,20-21H2,1H3,(H,44,45,46,47)

Standard InChI Key:  YZKACDRKIHSSEU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5192190

    ---

Associated Targets(Human)

LN-229 (376 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-87 MG (3946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AGTR1 Tclin Type-1 angiotensin II receptor (5176 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: 807.22Molecular Weight (Monoisotopic): 806.2103AlogP: 6.80#Rotatable Bonds: 14
Polar Surface Area: 236.01Molecular Species: ACIDHBA: 15HBD: 5
#RO5 Violations: 3HBA (Lipinski): 16HBD (Lipinski): 5#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.23CX Basic pKa: 3.81CX LogP: 7.27CX LogD: 4.90
Aromatic Rings: 7Heavy Atoms: 58QED Weighted: 0.06Np Likeness Score: -0.08

References

1. Alizadeh SR, Ebrahimzadeh MA..  (2022)  Quercetin derivatives: Drug design, development, and biological activities, a review.,  229  [PMID:34971873] [10.1016/j.ejmech.2021.114068]

Source