Details of the Drug

General Information of Drug (ID: DM79XSF)

Drug Name

ETP-45658

Synonyms

1198357-79-7; ETP 45658; 3-(1-methyl-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-6-yl)phenol; 3-(4-Morpholino-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-6-yl)phenol; 3-[1-Methyl-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenol; CHEMBL4303351; SCHEMBL12684765; BDBM92585; ETP45658; ZINC59155589; AKOS025293482; ETP-45658, 13; 3-[1-Methyl-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-ylphenol

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

311.34

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H17N5O2
IUPAC Name: 3-(1-methyl-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-6-yl)phenol
Canonical SMILES: CN1C2=C(C=N1)C(=NC(=N2)C3=CC(=CC=C3)O)N4CCOCC4
InChI: InChI=1S/C16H17N5O2/c1-20-15-13(10-17-20)16(21-5-7-23-8-6-21)19-14(18-15)11-3-2-4-12(22)9-11/h2-4,9-10,22H,5-8H2,1H3
InChIKey: BJVRNXSHJLDZJR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25229608
TTD ID: DHG36S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PI3-kinase (PIK3C)	TTWR6YK	Family	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A novel phosphatidylinositol 3-kinase (PI3K) inhibitor directs a potent FOXO-dependent, p53-independent cell cycle arrest phenotype characterized by the differential induction of a subset of FOXO-regulated genes. Breast Cancer Res. 2014 Dec 9;16(6):482.