Details of the Drug

General Information of Drug (ID: DM094UH)

Drug Name
CB-839
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Phase 2 [1]
Renal cell carcinoma 2C90 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
leukaemia 2A60-2B33 Phase 1 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 571.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C26H24F3N7O3S
IUPAC Name
N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
Canonical SMILES
C1=CC=NC(=C1)CC(=O)NC2=NN=C(S2)CCCCC3=NN=C(C=C3)NC(=O)CC4=CC(=CC=C4)OC(F)(F)F
InChI
InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
InChIKey
PRAAPINBUWJLGA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71577426
ChEBI ID
CHEMBL3639788
CAS Number
1439399-58-2
UNII
U6CL98GLP4
DrugBank ID
DB15232
TTD ID
D01PBW
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutaminase (GLS) TTCW0KX GLSK_HUMAN ; GLSL_HUMAN Modulator [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Glutaminase kidney isoform, mitochondrial (GLS) OTGOZG2M GLSK_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT02071862) Study of the Glutaminase Inhibitor CB-839 in Solid Tumors. U.S. National Institutes of Health.
3 Antitumor activity of the glutaminase inhibitor CB-839 in triple-negative breast cancer. Mol Cancer Ther. 2014 Apr;13(4):890-901.
4 Dual inhibition of glutaminase and carnitine palmitoyltransferase decreases growth and migration of glutaminase inhibition-resistant triple-negative breast cancer cells. J Biol Chem. 2019 Jun 14;294(24):9342-9357.