Details of the Drug

General Information of Drug (ID: DMBK86L)

Drug Name
chaetocin
Synonyms
Chaetocin; Chetocin; 28097-03-2; Chaetocin from Chaetomium minutum; BRN 5722505; AC1L4PPK; GTPL8388; SCHEMBL13662584; CHEBI:94977; MolPort-003-983-881; NSC745363; NSC-745363; LS-52961; Chaetocin from Chaetomium minutum, > J-016970; BRD-A85860691-001-01-4; BRD-A85860691-001-03-0; hydroxymethyl-(hydroxymethyl-methyl-dioxo-[ ]yl)-methyl-[ ]dione; [10b,10'b(11H,11'H)-Bi-3,11a-epidithio-11aH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole]-1,1',4,4'-tetrone, 2,2',3,3',5a,5'a,6,6'-octahydro-3,3'-bis(hydroxymethyl)-2,2'-dime
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): 2 Molecular Weight (mw) 696.8
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C30H28N6O6S4
IUPAC Name
(1S,3R,11R,14S)-14-(hydroxymethyl)-3-[(1S,3R,11R,14S)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Canonical SMILES
CN1C(=O)[C@@]23C[C@]4([C@@H](N2C(=O)[C@@]1(SS3)CO)NC5=CC=CC=C54)[C@]67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)CO)C
InChI
InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
InChIKey
PZPPOCZWRGNKIR-PNVYSBBASA-N
Cross-matching ID
PubChem CID
11657687
ChEBI ID
CHEMBL1089316
CAS Number
28097-03-2
TTD ID
D04FNI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysine N-methyltransferase 1A (SUV39H1) TTUWQTK SUV91_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
kinase isozyme 4, mitochondrial (PDK4) OTCMHMBZ PDK4_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Chaetocin is a nonspecific inhibitor of histone lysine methyltransferases. Nat Chem Biol. 2013 Mar;9(3):136-7.
2 Arsenic silences hepatic PDK4 expression through activation of histone H3K9 methylatransferase G9a. Toxicol Appl Pharmacol. 2016 Aug 1;304:42-7. doi: 10.1016/j.taap.2016.05.015. Epub 2016 May 20.