7-O-(3-Methylcrotonoyl)-fangchinoline

ID: ALA4765082

PubChem CID: 162662131

Max Phase: Preclinical

Molecular Formula: C42H46N2O7

Molecular Weight: 690.84

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)C=C(C)C)c(OC)cc3c1[C@H](C2)N(C)CC3

Standard InChI:  InChI=1S/C42H46N2O7/c1-25(2)18-39(45)51-41-38(48-7)23-29-15-17-44(4)33-20-27-10-13-34(46-5)36(21-27)49-30-11-8-26(9-12-30)19-32-31-24-37(50-42(41)40(29)33)35(47-6)22-28(31)14-16-43(32)3/h8-13,18,21-24,32-33H,14-17,19-20H2,1-7H3/t32-,33-/m0/s1

Standard InChI Key:  JNFJKNULTFIFJV-LQJZCPKCSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4765082

    ---

Associated Targets(Human)

HEL (6614 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 690.84Molecular Weight (Monoisotopic): 690.3305AlogP: 8.03#Rotatable Bonds: 5
Polar Surface Area: 78.93Molecular Species: NEUTRALHBA: 9HBD:
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 8.27CX LogP: 7.86CX LogD: 6.65
Aromatic Rings: 4Heavy Atoms: 51QED Weighted: 0.12Np Likeness Score: 1.61

References

1. Yang J,Hu S,Wang C,Song J,Chen C,Fan Y,Ben-David Y,Pan W.  (2020)  Fangchinoline derivatives induce cell cycle arrest and apoptosis in human leukemia cell lines via suppression of the PI3K/AKT and MAPK signaling pathway.,  186  [PMID:31784186] [10.1016/j.ejmech.2019.111898]

Source