Details of the Drug

General Information of Drug (ID: DMHXI21)

Drug Name

3-(6-Amino-purin-9-yl)-5-m-tolyl-pentan-2-ol

Synonyms

CHEMBL418074; 3-(6-Amino-purin-9-yl)-5-m-tolyl-pentan-2-ol; SCHEMBL7455950; ZINC13835543; BDBM50070643; (2S,3R)-3-(6-Amino-purin-9-yl)-5-m-tolyl-pentan-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)

311.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H21N5O
IUPAC Name: (2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol
Canonical SMILES: CC1=CC(=CC=C1)CC[C@H]([C@H](C)O)N2C=NC3=C(N=CN=C32)N
InChI: InChI=1S/C17H21N5O/c1-11-4-3-5-13(8-11)6-7-14(12(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h3-5,8-10,12,14,23H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14+/m0/s1
InChIKey: VVISVMDMFZVYMH-GXTWGEPZSA-N

Cross-matching ID

PubChem CID: 10567019
TTD ID: D0E6ON

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.