Details of the Drug

General Information of Drug (ID: DMXH2R3)

Drug Name
CGP 77675
Synonyms
234772-64-6; CGP-77675; UNII-EQH27E0WRV; 1-(4-(4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenethyl)piperidin-4-ol; CGP77675; EQH27E0WRV; CHEMBL475584; 1-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperidin-4-ol; 4-Piperidinol, 1-(2-(4-(4-amino-5-(3-methoxyphenyl)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)phenyl)ethyl)-; 4-piperidinol, 1-[2-[4-[4-amino-5-(3-methoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]-; AC1NSKIU; SCHEMBL6250604; CTK8E3165; DTXSID20178033
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 443.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H29N5O2
IUPAC Name
1-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperidin-4-ol
Canonical SMILES
COC1=CC=CC(=C1)C2=CN(C3=NC=NC(=C23)N)C4=CC=C(C=C4)CCN5CCC(CC5)O
InChI
InChI=1S/C26H29N5O2/c1-33-22-4-2-3-19(15-22)23-16-31(26-24(23)25(27)28-17-29-26)20-7-5-18(6-8-20)9-12-30-13-10-21(32)11-14-30/h2-8,15-17,21,32H,9-14H2,1H3,(H2,27,28,29)
InChIKey
WUPXZZWTHIZICK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5311381
ChEBI ID
CHEMBL475584
CAS Number
234772-64-6
TTD ID
D06QUQ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Proto-oncogene tyrosine-protein kinase Src (SRC) OTETYX40 SRC_HUMAN Post-Translational Modifications [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Src (SRC) DTT SRC 6.45E-01 -0.08 -0.58
Proto-oncogene c-Src (SRC) DTT SRC 2.08E-03 -0.52 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A novel inhibitor of the tyrosine kinase Src suppresses phosphorylation of its major cellular substrates and reduces bone resorption in vitro and in rodent models in vivo. Bone. 1999 May;24(5):437-49.
2 Role of aromatase activation on sodium arsenite-induced proliferation, migration, and invasion of MDA-MB-231 and MDA-MB-453 breast cancer cell lines. Toxicology. 2020 May 15;437:152440. doi: 10.1016/j.tox.2020.152440. Epub 2020 Mar 18.