(6R,7S,E)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-7,8-dihydrobenzo[30,4']cycloocta[10,2':4,5]benzo[1,2-d][1,3]dioxol-5(6H)-one O-((1-(2,4-dimethylphenyl)-1H-1,2,3-triazol-4-yl)methyl)oxime)

ID: ALA4214946

PubChem CID: 145973445

Max Phase: Preclinical

Molecular Formula: C34H38N4O8

Molecular Weight: 630.70

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)/C2=N/OCc1cn(-c2cc(C)cc(C)c2)nn1

Standard InChI:  InChI=1S/C34H38N4O8/c1-18-9-19(2)11-23(10-18)38-15-22(35-37-38)16-46-36-33-24-14-25(40-5)29(41-6)32(43-8)28(24)27-21(12-20(3)34(33,4)39)13-26-30(31(27)42-7)45-17-44-26/h9-11,13-15,20,39H,12,16-17H2,1-8H3/b36-33+/t20-,34+/m0/s1

Standard InChI Key:  HXUCHENWILZKCC-IPGBAOGUSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4214946

    ---

Associated Targets(Human)

IMR-32 (1082 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SiHa (2051 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PANC-1 (6144 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 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: 630.70Molecular Weight (Monoisotopic): 630.2690AlogP: 5.18#Rotatable Bonds: 8
Polar Surface Area: 127.91Molecular Species: NEUTRALHBA: 12HBD: 1
#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 1#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.47CX Basic pKa: 2.41CX LogP: 5.77CX LogD: 5.77
Aromatic Rings: 4Heavy Atoms: 46QED Weighted: 0.26Np Likeness Score: 0.38

References

1. Poornima B, Siva B, Venkanna A, Shankaraiah G, Jain N, Yadav DK, Misra S, Babu KS..  (2017)  Novel Gomisin B analogues as potential cytotoxic agents: Design, synthesis, biological evaluation and docking studies.,  139  [PMID:28818768] [10.1016/j.ejmech.2017.07.076]

Source