Details of the Drug

General Information of Drug (ID: DM9X2D0)

Drug Name
Calphostin C
Synonyms
calphostin C; CHEMBL460433; UNII-I271P23G24; I271P23G24; CHEMBL1256495; Ucn 1028 C; UCN 1028C; BSPBio_001520; GTPL5156; SCHEMBL15185703; HSDB 7592; SRJYZPCBWDVSGO-NHCUHLMSSA-N; HMS1989L22; HMS3402L22; HMS1791L22; BDBM213748; Carbonic acid, 2-(12-(2-(benzoyloxy)propyl)-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl)-1-methylethyl 4-hydroxyphenyl ester; Carbonic acid, (1R)-2-(12-((2R)-2-(benzoyloxy)propyl)-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl)-1-methylethyl 4-hydroxy
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 790.8
Logarithm of the Partition Coefficient (xlogp) 8.6
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C44H38O14
IUPAC Name
1-[3,10-dihydroxy-12-[2-(4-hydroxyphenoxy)carbonyloxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl benzoate
Canonical SMILES
CC(CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)CC(C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3
InChIKey
LSUTUUOITDQYNO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2533
CAS Number
121263-19-2
TTD ID
D0S6XD
VARIDT ID
DR01427
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase C (PRKC) TTYVX59 NOUNIPROTAC Inhibitor [1]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Axin-1 (AXIN1) OTRGZGZ5 AXIN1_HUMAN Gene/Protein Processing [3]
Axin-2 (AXIN2) OTRMGQNU AXIN2_HUMAN Gene/Protein Processing [3]
B-cell CLL/lymphoma 9 protein (BCL9) OTRBIPR4 BCL9_HUMAN Gene/Protein Processing [3]
Baculoviral IAP repeat-containing protein 5 (BIRC5) OTILXZYL BIRC5_HUMAN Gene/Protein Processing [3]
BAG family molecular chaperone regulator 2 (BAG2) OTI6LD27 BAG2_HUMAN Gene/Protein Processing [3]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [3]
Catenin beta-1 (CTNNB1) OTZ932A3 CTNB1_HUMAN Gene/Protein Processing [3]
CCN family member 4 (CCN4) OT69BER9 CCN4_HUMAN Gene/Protein Processing [3]
CD44 antigen (CD44) OT9TTJ41 CD44_HUMAN Gene/Protein Processing [3]
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Protein kinase C zeta isoform is critical for proliferation in human glioblastoma cell lines. J Neurooncol. 2000 Apr;47(2):109-15.
2 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.
3 Targeting the beta-catenin/TCF transcriptional complex in the treatment of multiple myeloma. Proc Natl Acad Sci U S A. 2007 May 1;104(18):7516-21. doi: 10.1073/pnas.0610299104. Epub 2007 Apr 23.