Details of the Drug

General Information of Drug (ID: DM98CSW)

Drug Name
Glionitrin A
Synonyms Glionitrin A; CHEMBL550491
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 353.4
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C13H11N3O5S2
IUPAC Name
(1S,11S)-11-(hydroxymethyl)-15-methyl-6-nitro-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6-triene-10,14-dione
Canonical SMILES
CN1C(=O)[C@@]23CC4=C(N2C(=O)[C@@]1(SS3)CO)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O5S2/c1-14-10(18)12-5-7-2-3-8(16(20)21)4-9(7)15(12)11(19)13(14,6-17)23-22-12/h2-4,17H,5-6H2,1H3/t12-,13-/m0/s1
InChIKey
VRFJINVAZRAFHH-STQMWFEESA-N
Cross-matching ID
PubChem CID
25243252
ChEBI ID
CHEMBL65967
CAS Number
1116153-15-1
TTD ID
D0Y2TI
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-3 (CASP3) TTPF2QI CASP3_HUMAN Modulator [1]
Caspase-8 (CASP8) TTEVCT0 CASP8_HUMAN Modulator [1]
Caspase-9 (CASP9) TTB6T7O CASP9_HUMAN Modulator [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Caspase-3 (CASP3) DTT CASP3 3.36E-01 0.03 0.05
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References

1 Glionitrin A, a new diketopiperazine disulfide, activates ATM-ATR-Chk1/2 via 53BP1 phosphorylation in DU145 cells and shows antitumor effect in xenograft model. Biol Pharm Bull. 2014;37(3):378-86.