2'-Amino-1-ethyl-5'-hydroxy-7-methyl-2,6'-dioxo-8'-phenyl-6'H-spiro[indoline-3,4'-pyrano[3,2-g]chromene]-3'-carbonitrile

ID: ALA4513810

PubChem CID: 155539173

Max Phase: Preclinical

Molecular Formula: C29H21N3O5

Molecular Weight: 491.50

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCN1C(=O)C2(C(C#N)=C(N)Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c32)c2cccc(C)c21

Standard InChI:  InChI=1S/C29H21N3O5/c1-3-32-25-15(2)8-7-11-17(25)29(28(32)35)18(14-30)27(31)37-22-13-21-23(26(34)24(22)29)19(33)12-20(36-21)16-9-5-4-6-10-16/h4-13,34H,3,31H2,1-2H3

Standard InChI Key:  VRWCWJPTPYYPMF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4513810

    ---

Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1299 (3248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 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: 491.50Molecular Weight (Monoisotopic): 491.1481AlogP: 4.21#Rotatable Bonds: 2
Polar Surface Area: 129.79Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 6.04CX Basic pKa: 1.09CX LogP: 4.06CX LogD: 2.76
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.43Np Likeness Score: 0.04

References

1. Zhang WH, Chen S, Liu XL, Feng TT, Yang WD, Zhou Y..  (2019)  Design, synthesis and evaluation of structurally diverse chrysin-chromene-spirooxindole hybrids as anticancer agents.,  27  (22): [PMID:31615696] [10.1016/j.bmc.2019.115109]

Source