Details of the Drug

General Information of Drug (ID: DMDUGQ1)

Drug Name
Trypanothione
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 721.9
Logarithm of the Partition Coefficient (xlogp) -9.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C27H47N9O10S2
IUPAC Name
(2S)-2-amino-5-[[(4R,23R)-4-[[(4S)-4-amino-4-carboxybutanoyl]amino]-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentazacyclotetracos-23-yl]amino]-5-oxopentanoic acid
Canonical SMILES
C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1
InChIKey
LZMSXDHGHZKXJD-VJANTYMQSA-N
Cross-matching ID
PubChem CID
115098
ChEBI ID
CHEBI:35490
CAS Number
96304-42-6
DrugBank ID
DB03470
TTD ID
D0P4IP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Trypanosoma Trypanothione reductase (Trypano TPR) TTRTKPV TYTR_TRYBB Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Arginase-1 (ARG1) OTHZITAM ARGI1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Inhibition profile of Leishmania mexicana arginase reveals differences with human arginase I. Int J Parasitol. 2011 Apr;41(5):545-52. doi: 10.1016/j.ijpara.2010.12.006. Epub 2011 Jan 11.