Details of the Drug

General Information of Drug (ID: DMMTU78)

Drug Name

3-(6-Amino-purin-9-yl)-4-phenethyloxy-butan-2-ol

Synonyms

CHEMBL606664

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): 0

Molecular Weight (mw)

327.4

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C17H21N5O2
IUPAC Name: (2S)-3-(6-aminopurin-9-yl)-4-(2-phenylethoxy)butan-2-ol
Canonical SMILES: C[C@@H](C(COCCC1=CC=CC=C1)N2C=NC3=C(N=CN=C32)N)O
InChI: InChI=1S/C17H21N5O2/c1-12(23)14(9-24-8-7-13-5-3-2-4-6-13)22-11-21-15-16(18)19-10-20-17(15)22/h2-6,10-12,14,23H,7-9H2,1H3,(H2,18,19,20)/t12-,14?/m0/s1
InChIKey: AGLLOYCRAOLWDZ-NBFOIZRFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Adenosine deaminase inhibitors: synthesis and biological evaluation of unsaturated, aromatic, and oxo derivatives of (+)-erythro-9-(2'S-hydroxy-3'R... J Med Chem. 2000 Nov 30;43(24):4694-700.