Details of the Drug

General Information of Drug (ID: DMU08A4)

Drug Name

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

Synonyms

CHEMBL43261; 3-(6-Amino-purin-9-yl)-4-p-tolyl-butan-2-ol; SCHEMBL7454006; BDBM50070640; ZINC13835542; (2S,3R)-3-(6-Amino-purin-9-yl)-4-p-tolyl-butan-2-ol

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)

297.35

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H19N5O
IUPAC Name: (2S,3R)-3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
Canonical SMILES: CC1=CC=C(C=C1)C[C@H]([C@H](C)O)N2C=NC3=C(N=CN=C32)N
InChI: InChI=1S/C16H19N5O/c1-10-3-5-12(6-4-10)7-13(11(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h3-6,8-9,11,13,22H,7H2,1-2H3,(H2,17,18,19)/t11-,13+/m0/s1
InChIKey: BHZLBHHOPOAOSL-WCQYABFASA-N

Cross-matching ID

PubChem CID: 10709134
TTD ID: D0D2OM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine deaminase (ADA)	TTLP57V	ADA_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.