Summary

IMPPAT Phytochemical identifier: IMPHY005703

Phytochemical name: Amsacrine

Synonymous chemical names:
lamarkine

External chemical identifiers:
CID:2179, ChEMBL:CHEMBL43, ChEBI:2687, ZINC:ZINC000003812923, FDASRS:00DPD30SOY, SureChEMBL:SCHEMBL4047, MolPort-006-129-370

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Chemical structure information

SMILES:
COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C

InChI:
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)

InChIKey:
XCPGHVQEEXUHNC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6Nccccccc6ncc%10cccc6))))))))))))))))))NS=O)=O)C

Functional groups:
cNS(C)(=O)=O, cNc, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Nc2c3ccccc3nc3ccccc23)cc1

Scaffold Graph/Node level:
C1CCC(NC2C3CCCCC3NC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2C3CCCCC3CC3CCCCC32)CC1

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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 Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: -1.106

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Chemical structure download