Details of the Drug

General Information of Drug (ID: DMUYELJ)

Drug Name

3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-ol

Synonyms

CHEMBL295003; 3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-ol; SCHEMBL7458479; BDBM50070646; ZINC13835546; (2S,3R)-3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-ol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

325.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H23N5O
IUPAC Name: (2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol
Canonical SMILES: C[C@@H]([C@@H](CCCCC1=CC=CC=C1)N2C=NC3=C(N=CN=C32)N)O
InChI: InChI=1S/C18H23N5O/c1-13(24)15(10-6-5-9-14-7-3-2-4-8-14)23-12-22-16-17(19)20-11-21-18(16)23/h2-4,7-8,11-13,15,24H,5-6,9-10H2,1H3,(H2,19,20,21)/t13-,15+/m0/s1
InChIKey: HWARBJPXURXCIU-DZGCQCFKSA-N

Cross-matching ID

PubChem CID: 10404061
TTD ID: D09JNN

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]

------------------------------------------------------------------------------------

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.