Details of the Drug

General Information of Drug (ID: DMXL3CD)

Drug Name
NVP-ADW742
Synonyms
NVP-ADW742; 475488-23-4; ADW-742; 475489-15-7; UNII-MXS2N5862L; ADW742; MXS2N5862L; CHEMBL399021; 5-(3-(Benzyloxy)phenyl)-7-((1r,3r)-3-(pyrrolidin-1-ylmethyl)-cyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine; 5-(3-(Benzyloxy)phenyl)-7-(cis-3-(pyrrolidin-1-ylmethyl)cyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine; C28H31N5O; 5-(3-Benzyloxyphenyl)-7-[trans-3-[(pyrrolidin-1-yl)methyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Indication
Disease Entry ICD 11 Status REF
Multiple myeloma 2A83 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 453.6
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H31N5O
IUPAC Name
5-(3-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
Canonical SMILES
C1CCN(C1)CC2CC(C2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C28H31N5O/c29-27-26-25(22-9-6-10-24(15-22)34-18-20-7-2-1-3-8-20)17-33(28(26)31-19-30-27)23-13-21(14-23)16-32-11-4-5-12-32/h1-3,6-10,15,17,19,21,23H,4-5,11-14,16,18H2,(H2,29,30,31)
InChIKey
LSFLAQVDISHMNB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9825149
ChEBI ID
CHEMBL1988370
CAS Number
475488-23-4
TTD ID
D06NMZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Insulin-like growth factor I receptor (IGF1R) TTHRID2 IGF1R_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Vascular endothelial growth factor A, long form OTIM9MZ3 VEGFA_HUMAN Protein Interaction/Cellular Processes [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Multiple myeloma
ICD Disease Classification 2A83
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Insulin-like growth factor I receptor (IGF1R) DTT IGF1R 1.64E-01 0.25 0.64
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
2 Insulin-like growth factor I receptor pathway inhibition by ADW742, alone or in combination with imatinib, doxorubicin, or vincristine, is a novel therapeutic approach in Ewing tumor. Clin Cancer Res. 2006 Jun 1;12(11 Pt 1):3532-40. doi: 10.1158/1078-0432.CCR-05-1778.