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
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

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]

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Drug Transporter (DTP)

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

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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]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Protein Interaction/Cellular Processes	[3]
Caspase-8 (CASP8)	OTA8TVI8	CASP8_HUMAN	Protein Interaction/Cellular Processes	[3]
Caspase-9 (CASP9)	OTD4RFFG	CASP9_HUMAN	Protein Interaction/Cellular Processes	[3]
Catenin beta-1 (CTNNB1)	OTZ932A3	CTNB1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.