Details of the Drug

General Information of Drug (ID: DM956N7)

• Drug Name: CEP-751

Indication

Disease Entry	ICD 11	Status	REF
Neurodegenerative disorder	8A20-8A23	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 453.5
  Topological Polar Surface Area (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C27H23N3O4
  IUPAC Name: (15S,16S)-16-(hydroxymethyl)-16-methoxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
  Canonical SMILES: C[C@@]12[C@](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)OC
  InChI: InChI=1S/C27H23N3O4/c1-26-27(13-31,33-2)11-19(34-26)29-17-9-5-3-7-14(17)21-22-16(12-28-25(22)32)20-15-8-4-6-10-18(15)30(26)24(20)23(21)29/h3-10,19,31H,11-13H2,1-2H3,(H,28,32)/t19?,26-,27-/m0/s1
  InChIKey: NMMGUHANGUWNBN-OGLOGDKOSA-N
• Cross-matching ID:
  PubChem CID: 9868524
  TTD ID: D0J5TN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Ret (RET)	TT4DXQT	RET_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Neurodegenerative disorder
• ICD Disease Classification: 8A20-8A23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Ret (RET)	DTT	RET	9.18E-01	-0.36	-0.48

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 800008742)
• [2] CEP-701 and CEP-751 inhibit constitutively activated RET tyrosine kinase activity and block medullary thyroid carcinoma cell growth. Cancer Res. 2003 Sep 1;63(17):5559-63.
• [3] Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors. Bioorg Med Chem. 2010 Feb 15;18(4):1482-96.
• [4] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [5] A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
• [6] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
• [7] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
• [8] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2185).
• [9] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [10] Clinical pipeline report, company report or official report of Turning Point Therapeutics.
• [11] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)