AQ-13 - Moligand™ , CAS No.32571-49-6

CAS: 32571-49-6 Cat. No.: A607699 PubChem CID: 3805581

GRADE & PURITY Moligand™

Synonyms

Ro 47-0543 | SB17066 | Z31252300 | DTXSID10186268 | 4K7VT5621X | AQ-13 free base | GTPL10391 | 7-CHLORO-N-[3-(DIETHYLAMINO)PROPYL]QUINOLIN-4-AMINE | SCHEMBL1147366 | AKOS007996035 | N-(7-chloro-4-quinolyl)-N',N'-diethyl-propane-1,3-diamine | AQ-13 (2HCl)

Storage

Room temperature

Specifications

Synonyms

Ro 47-0543 | SB17066 | Z31252300 | DTXSID10186268 | 4K7VT5621X | AQ-13 free base | GTPL10391 | 7-CHLORO-N-[3-(DIETHYLAMINO)PROPYL]QUINOLIN-4-AMINE | SCHEMBL1147366 | AKOS007996035 | N-(7-chloro-4-quinolyl)-N', N'-diethyl-propane-1, 3-diamine | AQ-13 (2HCl)

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CCN(CC)CCCNC1=C2C=CC(=CC2=NC=C1)Cl
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine
• InChIKey: NCPLTAGJJVCHOW-UHFFFAOYSA-N
• INCHI: 1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)
• Isomeric SMILES: CCN(CC)CCCNC1=C2C=CC(=CC2=NC=C1)Cl
• Alternate CAS: 32571-49-6
• PubChem CID: 3805581

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Chloroquinolines Secondary alkylarylamines Aminopyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Haloquinoline - Chloroquinoline - Aminopyridine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

MCF7 (126967 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 291.820 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 291.15 Da
• Monoisotopic Mass: 291.15 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yuwei Mi, Haiping Li, Yongfang Zhang, Wanguo Hou.  (2018)  Synthesis of belt-like bismuth-rich bismuth oxybromide hierarchical nanostructures with high photocatalytic activities.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:30241060] [10.1016/j.jcis.2018.09.038]