Details of the Drug

General Information of Drug (ID: DMD3XMW)

Drug Name

Cethrin

Synonyms

Quinacrine, Dihydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Spinal cord injury	ND51.2	Phase 1/2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

472.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C23H32Cl3N3O
IUPAC Name: 4-N-(3-chloro-7-methoxyacridin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
Canonical SMILES: CCN(CC)CCCC(C)NC1=CC(=CC2=C1C=C3C=C(C=CC3=N2)OC)Cl.Cl.Cl
InChI: InChI=1S/C23H30ClN3O.2ClH/c1-5-27(6-2)11-7-8-16(3)25-22-14-18(24)15-23-20(22)13-17-12-19(28-4)9-10-21(17)26-23;;/h9-10,12-16,25H,5-8,11H2,1-4H3;2*1H
InChIKey: QKAZHUGLNKCCGY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rho-associated protein kinase (ROCK)	TTMQO60	NOUNIPROTAC	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Nuclear receptor subfamily 4 group A member 3 (NR4A3)	OTPBE9R1	NR4A3_HUMAN	Gene/Protein Processing	[3]
Transforming protein RhoA (RHOA)	OT6YOJ9N	RHOA_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Emerging drugs for spinal cord injury. Expert Opin Emerg Drugs. 2008 Mar;13(1):63-80.
2	A phase I/IIa clinical trial of a recombinant Rho protein antagonist in acute spinal cord injury. J Neurotrauma. 2011 May;28(5):787-96.
3	Simvastatin inhibits NOR-1 expression induced by hyperlipemia by interfering with CREB activation. Cardiovasc Res. 2005 Aug 1;67(2):333-41. doi: 10.1016/j.cardiores.2005.03.016. Epub 2005 Apr 21.
4	Use of synthetic isoprenoids to target protein prenylation and Rho GTPases in breast cancer invasion. PLoS One. 2014 Feb 26;9(2):e89892. doi: 10.1371/journal.pone.0089892. eCollection 2014.