Details of the Drug

General Information of Drug (ID: DM1USXR)

Drug Name

AQ-13

Synonyms

AQ-13 Dihydrochloride; 169815-40-1; UNII-PKT9732S5K; AQ 13; PKT9732S5K; DTXSID10168761; (N1-(7-Chloroquinolin-4-yl)-3-(N3,N3-diethylamino)propylamine) dihydrochloride; HY-100358; CS-0018673; 1,3-Propanediamine, N'-(7-chloro-4-quinolinyl)-N,N-diethyl-, dihydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Malaria	1F40-1F45	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

364.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

7

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C16H24Cl3N3
IUPAC Name: N-(7-chloroquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride
Canonical SMILES: CCN(CC)CCCNC1=C2C=CC(=CC2=NC=C1)Cl.Cl.Cl
InChI: InChI=1S/C16H22ClN3.2ClH/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);2*1H
InChIKey: ZNHBPWZRWNFJPN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9820475
CAS Number: 169815-40-1
TTD ID: D0L1VI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Duffy antigen chemokine receptor (ACKR1)	TTKY2NS	ACKR1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01614964) Studies of a Candidate Aminoquinoline Antimalarial (AQ-13). U.S. National Institutes of Health.
2	From control to eradication of malaria: the end of being stuck in second gear . Asian Pacific Journal of Tropical Medicine Volume 3, Issue 5, May 2010, Pages 412-420.