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)

MIA Detail

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)

MEA Detail

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.