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]
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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)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 28097-03-2
TTD ID: D04FNI

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
kinase isozyme 4, mitochondrial (PDK4)	OTCMHMBZ	PDK4_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	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.