Details of the Drug

General Information of Drug (ID: DMZ1FRS)

Drug Name

Propidium

Synonyms

PROPIDIUM; 36015-30-2; UNII-74NX23J96Y; CHEBI:51246; 74NX23J96Y; 3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM; Phenanthridinium, 3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenyl-; 3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium; CHEMBL345124; PRM; Propidium Iodide, 2; AC1Q1IXP; Prestwick1_000792; Prestwick0_000792; Prestwick2_000792; Prestwick3_000792; AC1L1J9Q; CBiol_001968; SCHEMBL55279; BSPBio_000924; KBioSS_000378; KBioGR_000378; BSPBio_001038; SPBio_002863

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

414.6

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C27H34N4+2
IUPAC Name: 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium
Canonical SMILES: CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N
InChI: InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
InChIKey: ZDWVWKDAWBGPDN-UHFFFAOYSA-O

Cross-matching ID

PubChem CID: 4939
ChEBI ID: CHEBI:51246
CAS Number: 36015-30-2
DrugBank ID: DB02166
TTD ID: D08UET

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Acetylcholinesterase (ACHE)	OT2H8HG6	ACES_HUMAN	Gene/Protein Processing	[2]
C-C motif chemokine 2 (CCL2)	OTAD2HEL	CCL2_HUMAN	Gene/Protein Processing	[3]
C-C motif chemokine 3 (CCL3)	OTW2H3ND	CCL3_HUMAN	Gene/Protein Processing	[3]
C-C motif chemokine 4 (CCL4)	OT6B8P25	CCL4_HUMAN	Gene/Protein Processing	[3]
C-C motif chemokine 5 (CCL5)	OTSCA5CK	CCL5_HUMAN	Gene/Protein Processing	[3]
Cholinesterase (BCHE)	OTOH3WQ9	CHLE_HUMAN	Gene/Protein Processing	[4]
Interleukin-6 receptor subunit alpha (IL6R)	OTCQL07Z	IL6RA_HUMAN	Gene/Protein Processing	[3]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[3]
Vascular endothelial growth factor A, long form	OTIM9MZ3	VEGFA_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	Effect of reversible ligands on oxime-induced reactivation of sarin- and cyclosarin-inhibited human acetylcholinesterase. Toxicol Lett. 2015 Feb 3;232(3):557-65.
3	Cell-based and cytokine-directed chemical screen to identify potential anti-multiple myeloma agents. Leuk Res. 2010 Jul;34(7):917-24. doi: 10.1016/j.leukres.2009.12.002. Epub 2010 Feb 8.
4	The mechanism and benefit of human butyrylcholinesterase activation by what would otherwise be inhibitors. Chem Biol Interact. 2019 Aug 1;308:350-356.