Details of the Drug

General Information of Drug (ID: DMCVJK9)

Drug Name

PMID19788238C66

Synonyms

1192216-03-7; GTPL8141; ZINC45245466; NSC752203; BDBM50299218; NSC-752203; KB-65160

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

417.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H19N5O4
IUPAC Name: 7-(5-hydroxy-2-methylphenyl)-6-(2-methoxyphenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
Canonical SMILES: CC1=C(C=C(C=C1)O)C2=CN3C4=C(N=C3N2C5=CC=CC=C5OC)N(C(=O)NC4=O)C
InChI: InChI=1S/C22H19N5O4/c1-12-8-9-13(28)10-14(12)16-11-26-18-19(25(2)22(30)24-20(18)29)23-21(26)27(16)15-6-4-5-7-17(15)31-3/h4-11,28H,1-3H3,(H,24,29,30)
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ephrin type-A receptor 1 (EPHA1)	TTLFZVU	EPHA1_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 2 (EPHA2)	TTRJB2G	EPHA2_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 3 (EPHA3)	TTHS2LR	EPHA3_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 4 (EPHA4)	TTG84D3	EPHA4_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 5 (EPHA5)	TTV9KOD	EPHA5_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 7 (EPHA7)	TTAHTVG	EPHA7_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 8 (EPHA8)	TTHZ2LW	EPHA8_HUMAN	Inhibitor	[1]
Ephrin type-B receptor 1 (EPHB1)	TT8MDAC	EPHB1_HUMAN	Inhibitor	[1]
Ephrin type-B receptor 2 (EPHB2)	TTKPV6O	EPHB2_HUMAN	Inhibitor	[1]
Ephrin type-B receptor 3 (EPHB3)	TT5LM7U	EPHB3_HUMAN	Inhibitor	[1]
Ephrin type-B receptor 4 (EPHB4)	TTI4ZX2	EPHB4_HUMAN	Inhibitor	[1]

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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
Ephrin type-B receptor 4 (EPHB4)	DTT	EPHB4	4.05E-01	6.00E-03	0.02

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4). J Med Chem. 2009 Oct 22;52(20):6433-46.