Details of the Drug

General Information of Drug (ID: DMW72NJ)

• Drug Name: ASP3026
• Synonyms: ASP3026; 1097917-15-1; ASP-3026; ASP 3026; N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine; UNII-HP4L6MXF10; HP4L6MXF10; 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine; MGGBYMDAPCCKCT-UHFFFAOYSA-N; MLS006011176; GTPL7740; SCHEMBL2827739; CHEMBL3545360; C29H40N8O3S; QCR-144; EX-A140; DTXSID90149038; AOB6601; MolPort-028-720-342; BCP06436; 2229AH; ZINC68120928; s8054

Indication

Disease Entry	ICD 11	Status	REF
Diffuse large B-cell lymphoma	2A81	Phase 1	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 580.7
  Topological Polar Surface Area (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C29H40N8O3S
  IUPAC Name: 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
  Canonical SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC
  InChI: InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
  InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25134326
  CAS Number: 1097917-15-1
  DrugBank ID: DB12729
  TTD ID: D09GEK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ALK tyrosine kinase receptor (ALK)	TTPMQSO	ALK_HUMAN	Modulator	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Diffuse large B-cell lymphoma
• ICD Disease Classification: 2A81

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
ALK tyrosine kinase receptor (ALK)	DTT	ALK	7.19E-15	0.18	0.61

References

• [1] 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. (Ligand id: 7740).
• [2] ClinicalTrials.gov (NCT01401504) Study of an Investigational Drug, ASP3026, in Patients With Solid Tumors. U.S. National Institutes of Health.
• [3] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [4] 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
• [5] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
• [6] 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
• [7] 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. (Ligand id: 7397).
• [8] CH5424802, a selective ALK inhibitor capable of blocking the resistant gatekeeper mutant. Cancer Cell. 2011 May 17;19(5):679-90.
• [9] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [10] PF-06463922, an ALK/ROS1 Inhibitor, Overcomes Resistance to First and Second Generation ALK Inhibitors in Preclinical Models. Cancer Cell. 2015 Jul 13;28(1):70-81.
• [11] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.