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

Topological Polar Surface Area (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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Molecular Interaction Atlas (MIA)

MIA Detail

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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

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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	A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
3	Synthesis and Src kinase inhibitory activity of a series of 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-furyl-3-quinolinecarbonitriles. J Med Chem. 2006 Dec 28;49(26):7868-76.
4	In vivo antitumor activity of herbimycin A, a tyrosine kinase inhibitor, targeted against BCR/ABL oncoprotein in mice bearing BCR/ABL-transfected cells. Leuk Res. 1994 Nov;18(11):867-73.
5	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8	Novel dual Src/Abl inhibitors for hematologic and solid malignancies.Expert Opin Investig Drugs.2010 Aug;19(8):931-45.
9	Clinical pipeline report, company report or official report of Turning Point Therapeutics.