Summary

IMPPAT Phytochemical identifier: IMPHY013736

Phytochemical name: Quinacrine

Synonymous chemical names:
atabrine

External chemical identifiers:
CID:237, ChEMBL:CHEMBL7568, ChEBI:8711, FDASRS:H0C805XYDE, SureChEMBL:SCHEMBL19225, MolPort-001-739-072

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Chemical structure information

SMILES:
CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC

InChI:
InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)

InChIKey:
GPKJTRJOBQGKQK-UHFFFAOYSA-N

DeepSMILES:
CCNCCCCNccccOC))ccc6ncc%10cccc6)Cl)))))))))))))))C)))))CC

Functional groups:
CN(C)C, cCl, cNC, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2nc3ccccc3cc2c1

Scaffold Graph/Node level:
C1CCC2NC3CCCCC3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.994

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Chemical structure download