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]
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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
CAS Number: 234772-64-6
TTD ID: D06QUQ

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.