Details of the Drug

General Information of Drug (ID: DMH5GQU)

Drug Name
CO-101
Synonyms
methyl 2-(dimethylcarbamoyl)benzoate; 26593-43-1; Phthalamic acid, N,N-dimethyl-, methyl ester; CO 101; BRN 2504723; N,N-Dimethylphthalamic acid methyl ester; N,N-Dimethylphthalamic acid, methyl ester; AC1Q5ZAU; 2-09-00-00601 (Beilstein Handbook Reference); AC1L4V19; CTK4F8203; DTXSID50181156; 2-methoxycarbonyl-N,N-dimethylbenzamide; LS-109082; Benzoic acid,2-[(dimethylamino)carbonyl]-, methyl ester
Indication
Disease Entry ICD 11 Status REF
Pancreatic cancer 2C10 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 527.6
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H43F2N3O5
IUPAC Name
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate
Canonical SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=NC2=O)N)(F)F)O
InChI
InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1
InChIKey
HESSNRGIEVBPRB-QDDPNBLJSA-N
Cross-matching ID
PubChem CID
9828310
CAS Number
210829-30-4
UNII
231C73W7LG
DrugBank ID
DB12564
TTD ID
D0V0CJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human Deoxyribonucleic acid (hDNA) TTUTN1I NOUNIPROTAC Inhibitor [2]
Ribonucleoside-diphosphate reductase M2 (RRM2) TTBWDI0 RIR2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Pancreas
The Studied Disease Pancreatic cancer [ICD-11:2C82]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Ribonucleoside-diphosphate reductase M2 (RRM2) DTT RRM2 1.66E-04 2.66 1.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01233375) Study to Evaluate Efficacy of CO-1.01 as Second Line Therapy for Gemcitabine-Refractory Stage IV Pancreatic Adenocarcinoma. U.S. National Institutes of Health.
2 Cellular pharmacology of gemcitabine. Ann Oncol. 2006 May;17 Suppl 5:v7-12.