Details of the Drug

General Information of Drug (ID: DMY689Z)

Drug Name

NSC-527035

Synonyms

Dicyclopentamethylenethiuram disulfide; 94-37-1; Dipentamethylenethiuram disulfide; 1-Piperidinethiocarbonyl disulfide; Bis(1-piperidylthiocarbonyl) disulfide; Bis(pentamethylene)thiuram disulfide; Bis(piperidinothiocarbonyl) disulfide; Disulfide, bis(1-piperidinylthioxomethyl); NSC-527035; NSC 527035; UNII-CR113982E5; DISULFIDE, BIS(PIPERIDINOTHIOCARBONYL); Bis(piperidinothiocarbonyl)disulfide; EINECS 202-328-1; Bis(1-piperidylthiocarbonyl)disulfide; Bis(piperidinothiocarbonyl) disulphide; BRN 0247608

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)

320.6

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H20N2S4
IUPAC Name: piperidine-1-carbothioylsulfanyl piperidine-1-carbodithioate
Canonical SMILES: C1CCN(CC1)C(=S)SSC(=S)N2CCCCC2
InChI: InChI=1S/C12H20N2S4/c15-11(13-7-3-1-4-8-13)17-18-12(16)14-9-5-2-6-10-14/h1-10H2
InChIKey: KNBRWWCHBRQLNY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 7188
CAS Number: 94-37-1
TTD ID: D04DKX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty aldehyde dehydrogenase (ALDH3A2)	TTB6UM0	AL3A2_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Transforming growth factor beta-1 proprotein (TGFB1)	OTV5XHVH	TGFB1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Exploring the structural requirements for inhibition of the ubiquitin E3 ligase breast cancer associated protein 2 (BCA2) as a treatment for breast... J Med Chem. 2010 Apr 8;53(7):2757-65.
2	Identification and Profiling of Environmental Chemicals That Inhibit the TGF/SMAD Signaling Pathway. Chem Res Toxicol. 2019 Dec 16;32(12):2433-2444. doi: 10.1021/acs.chemrestox.9b00228. Epub 2019 Nov 11.