Details of the Drug

General Information of Drug (ID: DM4UZ6V)

Drug Name

EB-47

Synonyms

EB 47; 366454-36-6; 5'-Deoxy-5'-[4-[2-[(2,3-dihydro-1-oxo-1H-isoindol-4-yl)amino]-2-oxoethyl]-1-piperazinyl]-5'-oxoadenosine Dihydrochloride; DTXSID40692822; ZINC98052573; NCGC00370771-01; KB-76747; FT-0667818; 4-[1-(6-Amino-9H-purin-9-yl)-1-deoxy-; A-D-ribofuranuronoyl]-N-(2,3-dihydro-1-oxo-1H-isoindol-4-yl)-1-piperazineacetamide Dihydrochloride; 2-{4-[(2R,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl}-N-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)acetamide (non-preferred name)

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): 3

Molecular Weight (mw)

537.5

Logarithm of the Partition Coefficient (xlogp)

-2.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C24H27N9O6
IUPAC Name: 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide
Canonical SMILES: C1CN(CCN1CC(=O)NC2=CC=CC3=C2CNC3=O)C(=O)[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O
InChI: InChI=1S/C24H27N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,10-11,17-19,24,35-36H,4-9H2,(H,26,37)(H,30,34)(H2,25,27,28)/t17-,18+,19-,24+/m0/s1
InChIKey: DDFLFKTXUWPNMV-UAKAABGRSA-N

Cross-matching ID

PubChem CID: 9871899
TTD ID: D04AYN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_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
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Poly(ADP-ribose) polymerase and the therapeutic effects of its inhibitors. Nat Rev Drug Discov. 2005 May;4(5):421-40.