QUM

QUINACRINE MUSTARD

Created:	2002-04-04
Last modified:	2024-09-27

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1 entries where QUM is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	16

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Chemical Component Summary
Name	QUINACRINE MUSTARD
Synonyms	N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE
Systematic Name (OpenEye OEToolkits)	(4S)-N,N-bis(2-chloroethyl)-4-[(6-chloro-2-methoxy-10H-acridin-9-ylidene)amino]pentan-1-amine
Formula	C₂₃ H₂₈ Cl₃ N₃ O
Molecular Weight	468.847
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	ClCCN(CCCl)CCCC(/N=C2\c1c(ccc(OC)c1)Nc3c2ccc(Cl)c3)C
SMILES	CACTVS	3.341	COc1ccc2Nc3cc(Cl)ccc3C(=N[CH](C)CCCN(CCCl)CCCl)c2c1
SMILES	OpenEye OEToolkits	1.5.0	CC(CCCN(CCCl)CCCl)N=C1c2ccc(cc2Nc3c1cc(cc3)OC)Cl
Canonical SMILES	CACTVS	3.341	COc1ccc2Nc3cc(Cl)ccc3C(=N[C@@H](C)CCCN(CCCl)CCCl)c2c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](CCCN(CCCl)CCCl)/N=C\1/c2ccc(cc2Nc3c1cc(cc3)OC)Cl
InChI	InChI	1.03	InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1
InChIKey	InChI	1.03	UKOBAUFLOGFCMV-INIZCTEOSA-N

Drug Info: DrugBank

DrugBank ID	DB02240
Name	Quinacrine mustard
Groups	experimental
Synonyms	Quinacrine mustard Quinacrine mustard dihydrochloride
Categories	Acridines Aminoacridines Coloring Agents Compounds used in a research, industrial, or household setting Fluorescent Dyes Heterocyclic Compounds, Fused-Ring Hydrocarbons, Halogenated Indicators and Reagents Laboratory Chemicals Luminescent Agents Mustard Compounds Nitrogen Mustard Compounds
CAS number	64046-79-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Trypanothione reductase	MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALG...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682