Details of the Drug

General Information of Drug (ID: DM5ZAS6)

Drug Name

Pyrrolidine dithiocarbamate

Synonyms

Pyrrolidine dithiocarbamate; Pyrrolidine-1-carbodithioic acid; Pyrrolidine dithiocarbamic acid; Pyrrolidinedithiocarbamate; 1-Pyrrolidinecarbodithioic acid; 25769-03-3; PDTC; apdc; Tetramethylenedithiocarbamic acid; Pyrrolidine-N-carbodithioic acid; Ammonium pyrrolidine dithiocarbamate; 1-Pyrrolidinecarbodithioic acid, ammonium salt; CHEBI:78782; Ammonium 1-pyrrolidinecarbodithioate; C5H9NS2; 5108-96-3; NSC298194; Pyrrolidine-N-dithiocarbamic acid ammonium salt; ammonium tetramethylene dithiocarbamate; NCIOpen2_000025

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)

147.3

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C5H9NS2
IUPAC Name: pyrrolidine-1-carbodithioic acid
Canonical SMILES: C1CCN(C1)C(=S)S
InChI: InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)
InChIKey: VSWDORGPIHIGNW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65351
ChEBI ID: CHEBI:78782
CAS Number: 25769-03-3
TTD ID: D0B0IJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
11-beta-hydroxysteroid dehydrogenase type 2 (HSD11B2)	OTHF4H9U	DHI2_HUMAN	Gene/Protein Processing	[2]
72 kDa type IV collagenase (MMP2)	OT5NIWA2	MMP2_HUMAN	Gene/Protein Processing	[3]
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Post-Translational Modifications	[4]
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Gene/Protein Processing	[5]
Caspase-9 (CASP9)	OTD4RFFG	CASP9_HUMAN	Gene/Protein Processing	[6]
CCAAT/enhancer-binding protein beta (CEBPB)	OTM9MQIA	CEBPB_HUMAN	Drug Response	[7]
Ceruloplasmin (CP)	OTM8JE4Y	CERU_HUMAN	Gene/Protein Processing	[8]
Cleavage and polyadenylation specificity factor subunit 1 (CPSF1)	OTAU1KOM	CPSF1_HUMAN	Gene/Protein Processing	[9]
Contactin-associated protein 1 (CNTNAP1)	OT5Y03EU	CNTP1_HUMAN	Gene/Protein Processing	[9]
Copper-transporting ATPase 1 (ATP7A)	OTMR3GXP	ATP7A_HUMAN	Gene/Protein Processing	[10]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Simulated ischemia induces renal tubular cell apoptosis through a nuclear factor-kappaB dependent mechanism. J Urol. 2002 Jul;168(1):248-52.
2	Species-specific differences in the inhibition of human and zebrafish 11beta-hydroxysteroid dehydrogenase 2 by thiram and organotins. Toxicology. 2012 Nov 15;301(1-3):72-8.
3	Tomatidine inhibits invasion of human lung adenocarcinoma cell A549 by reducing matrix metalloproteinases expression. Chem Biol Interact. 2013 May 25;203(3):580-7. doi: 10.1016/j.cbi.2013.03.016. Epub 2013 Apr 6.
4	Antioxidants induce different phenotypes by a distinct modulation of signal transduction. FEBS Lett. 2002 Dec 18;532(3):289-94. doi: 10.1016/s0014-5793(02)03683-9.
5	APE1/Ref-1 redox-specific inhibition decreases survivin protein levels and induces cell cycle arrest in prostate cancer cells. Oncotarget. 2017 Dec 13;9(13):10962-10977. doi: 10.18632/oncotarget.23493. eCollection 2018 Feb 16.
6	Constitutively active NFkappa B is required for the survival of S-type neuroblastoma. J Biol Chem. 2002 Nov 1;277(44):42144-50. doi: 10.1074/jbc.M203891200. Epub 2002 Aug 26.
7	Antioxidants enhance the cytotoxicity of chemotherapeutic agents in colorectal cancer: a p53-independent induction of p21WAF1/CIP1 via C/EBPbeta. Nat Med. 1997 Nov;3(11):1233-41. doi: 10.1038/nm1197-1233.
8	Regulation of ceruloplasmin in human hepatic cells by redox active copper: identification of a novel AP-1 site in the ceruloplasmin gene. Biochem J. 2007 Feb 15;402(1):135-41. doi: 10.1042/BJ20060963.
9	Effects of a redox-active agent on lymphocyte activation and early gene expression patterns. Free Radic Biol Med. 2004 Nov 15;37(10):1550-63.
10	Cytotoxic effects of pyrrolidine dithiocarbamate in small-cell lung cancer cells, alone and in combination with cisplatin. Int J Oncol. 2014 Oct;45(4):1749-59. doi: 10.3892/ijo.2014.2564. Epub 2014 Jul 28.