Details of the Drug

General Information of Drug (ID: DMAIS1D)

Drug Name

3-(6-Amino-purin-9-yl)-8-phenyl-octan-2-ol

Synonyms

CHEMBL43742; 3-(6-Amino-purin-9-yl)-8-phenyl-octan-2-ol; SCHEMBL7458088; ZINC13835547; BDBM50070645; (2S,3R)-3-(6-Amino-purin-9-yl)-8-phenyl-octan-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)

339.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H25N5O
IUPAC Name: (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol
Canonical SMILES: C[C@@H]([C@@H](CCCCCC1=CC=CC=C1)N2C=NC3=C(N=CN=C32)N)O
InChI: InChI=1S/C19H25N5O/c1-14(25)16(11-7-3-6-10-15-8-4-2-5-9-15)24-13-23-17-18(20)21-12-22-19(17)24/h2,4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1H3,(H2,20,21,22)/t14-,16+/m0/s1
InChIKey: JVHQYTUGDFGNES-GOEBONIOSA-N

Cross-matching ID

PubChem CID: 10593196
TTD ID: D01XFT

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.