Details of the Drug

General Information of Drug (ID: DMBC7HZ)

Drug Name
DM-CHOC-PEN
Indication
Disease Entry ICD 11 Status REF
Brain cancer 2A00 Phase 2 [1]
Brain metastases 2D50 Phase 2 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 724
Logarithm of the Partition Coefficient (xlogp) 13.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C35H48Cl5NO4
IUPAC Name
[3,5-dichloro-2-methoxy-6-(trichloromethyl)pyridin-4-yl] [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OC5=C(C(=NC(=C5Cl)OC)C(Cl)(Cl)Cl)Cl)C)C
InChI
InChI=1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1
InChIKey
ZJUUIXYKTPSIOH-LEZJFEBPSA-N
Cross-matching ID
PubChem CID
16126905
CAS Number
942149-56-6
TTD ID
D02ZZU
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human Deoxyribonucleic acid (hDNA) TTUTN1I NOUNIPROTAC Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800029242)
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Carbonate and carbamate derivatives of 4-demethylpenclomedine as novel anticancer agents. Cancer Chemother Pharmacol. 2009 September; 64(4): 829-835.