Details of the Drug

General Information of Drug (ID: DMK3SAF)

Drug Name

BI-D1870

Synonyms

501437-28-1; 2-((3,5-difluoro-4-hydroxyphenyl)amino)-8-isopentyl-5,7-dimethyl-7,8-dihydropteridin-6(5H)-one; 2-(3,5-difluoro-4-hydroxyanilino)-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one; C19H23F2N5O2; 2-(3,5-difluoro-4-hydroxyphenylamino)-8-isopentyl-5,7-dimethyl-7,8-dihydropteridin-6(5H)-one; BI-D 1870; CHEMBL573107; GTPL8038; SCHEMBL13881333; CTK8I8998; BDBM25017; DTXSID40648506; BID1870; MolPort-008-266-821; HMS3244D11; HMS3244C12; HMS3244C11; BCPP000343; HMS3651D17; BCP01977; EX-A2471; NSC747342

Indication

Disease Entry	ICD 11	Status	REF
Chronic lymphocytic leukaemia	2A82.0	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

391.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C19H23F2N5O2
IUPAC Name: 2-(3,5-difluoro-4-hydroxyanilino)-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
Canonical SMILES: CC1C(=O)N(C2=CN=C(N=C2N1CCC(C)C)NC3=CC(=C(C(=C3)F)O)F)C
InChI: InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
InChIKey: DTEKTGDVSARYDS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25023738
CAS Number: 501437-28-1
TTD ID: D02VBF

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ribosomal protein S6 kinase alpha-1 (RSK1)	TTIXKA4	KS6A1_HUMAN	Inhibitor	[1]
Ribosomal protein S6 kinase alpha-2 (RSK2)	TT0ZW9O	KS6A2_HUMAN	Inhibitor	[1]
Ribosomal protein S6 kinase alpha-3 (RSK3)	TTUM2ZR	KS6A3_HUMAN	Inhibitor	[1]
Ribosomal protein S6 kinase alpha-6 (RSK6)	TT3KYWB	KS6A6_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Mitogen-activated protein kinase 1 (MAPK1)	OTH85PI5	MK01_HUMAN	Post-Translational Modifications	[2]
Mitogen-activated protein kinase 3 (MAPK3)	OTCYKGKO	MK03_HUMAN	Post-Translational Modifications	[2]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Protein Interaction/Cellular Processes	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	BI-D1870 is a specific inhibitor of the p90 RSK (ribosomal S6 kinase) isoforms in vitro and in vivo. Biochem J. 2007 Jan 1;401(1):29-38.
2	Glycogen synthase kinase 3 regulates cell death and survival signaling in tumor cells under redox stress. Neoplasia. 2014 Sep;16(9):710-22.