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
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 790.8
  Topological Polar Surface Area (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]

Drug Transporter (DTP)

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

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] MDR1 (ABCB1) G1199A (Ser400Asn) polymorphism alters transepithelial permeability and sensitivity to anticancer agents. Cancer Chemother Pharmacol. 2009 Jun;64(1):183-8.
• [4] Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.
• [5] Folate transporter expression decreases in the human placenta throughout pregnancy and in pre-eclampsia. Pregnancy Hypertens. 2012 Apr;2(2):123-31.
• [6] Comparative studies on in vitro methods for evaluating in vivo function of MDR1 P-glycoprotein. Pharm Res. 2001 Dec;18(12):1660-8.
• [7] Antiestrogens and steroid hormones: substrates of the human P-glycoprotein. Biochem Pharmacol. 1994 Jul 19;48(2):287-92.
• [8] Association of genetic polymorphisms in the influx transporter SLCO1B3 and the efflux transporter ABCB1 with imatinib pharmacokinetics in patients with chronic myeloid leukemia. Ther Drug Monit. 2011 Apr;33(2):244-50.
• [9] Characterization of the interaction of hypericin with protein kinase C in U-87 MG human glioma cells. Photochem Photobiol. 2006 May-Jun;82(3):720-8.
• [10] Targeting the protein kinase C family: are we there yet. Nat Rev Cancer. 2007 Jul;7(7):554-62.
• [11] Effect of anti-tumor agents cisplatin and cycloplatam on membrane protein kinase C activity in murine T-lymphocytes. Biokhimiia. 1996 Oct;61(10):1866-73.
• [12] What's next in the pipeline. Am J Transplant. 2008 Oct;8(10):1972-81.
• [13] WO patent application no. 2014,0853,81, Pharmaceutical combinations.
• [14] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [15] The role of protein kinase C in the synergistic interaction of safingol and irinotecan in colon cancer cells. Int J Oncol. 2009 Dec;35(6):1463-71.
• [16] Inhibitory effect of glutamate release from rat cerebrocortical synaptosomes by dextromethorphan and its metabolite 3-hydroxymorphinan. Neurochem Int. 2009 Jul;54(8):526-34.
• [17] Changes in Serum Cytokine Profile after AEB071 (Sotrastaurin) or Tacrolimus versus Their Combinations in Rat Heterotopic Cardiac Allografts. J Korean Soc Transplant. 2012 Dec;26(4):248-253.
• [18] Protein kinase C as a molecular target for cancer prevention by selenocompounds. Nutr Cancer. 2001;40(1):55-63.