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]
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
UNII
PKT9732S5K
DrugBank ID
DB17749
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]
Molecular Interaction Atlas (MIA) 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.