Details of the Drug

General Information of Drug (ID: DMC4RNA)

Drug Name
TAK-733
Synonyms
TAK-733; 1035555-63-5; TAK733; TAK 733; UNII-5J61HSP0QJ; (R)-3-(2,3-dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione; 5J61HSP0QJ; CHEMBL1615025; 3-[(2r)-2,3-Dihydroxypropyl]-6-Fluoro-5-[(2-Fluoro-4-Iodophenyl)amino]-8-Methylpyrido[2,3-D]pyrimidine-4,7(3h,8h)-Dione; MLS006011054; SCHEMBL1528606; GTPL9911; DTXSID20648089; MolPort-023-293-497; RCLQNICOARASSR-SECBINFHSA-N; example 18 [US8470837]; AOB87182; EX-A2164; BCP06625
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 504.23
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H15F2IN4O4
IUPAC Name
3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
Canonical SMILES
CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)C[C@H](CO)O
InChI
InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
InChIKey
RCLQNICOARASSR-SECBINFHSA-N
Cross-matching ID
PubChem CID
24963252
ChEBI ID
CHEMBL1615025
CAS Number
1035555-63-5
UNII
5J61HSP0QJ
DrugBank ID
DB12241
TTD ID
D0I3RD
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MAPK/ERK kinase kinase (MAP3K) TTROQ37 NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00948467) Study of TAK-733 in Adult Patients With Advanced Nonhematologic Malignancies. U.S. National Institutes of Health.
2 MEK and the inhibitors: from bench to bedside. J Hematol Oncol. 2013; 6: 27.