Details of the Drug

General Information of Drug (ID: DMZT8QX)

Drug Name

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

Synonyms

CHEMBL295417; 3-(6-Amino-purin-9-yl)-6-phenyl-hexan-2-ol; SCHEMBL7459663; ZINC13835544; BDBM50070642; (2S,3R)-3-(6-Amino-purin-9-yl)-6-phenyl-hexan-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)

311.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

6

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)-6-phenylhexan-2-ol
Canonical SMILES: C[C@@H]([C@@H](CCCC1=CC=CC=C1)N2C=NC3=C(N=CN=C32)N)O
InChI: InChI=1S/C17H21N5O/c1-12(23)14(9-5-8-13-6-3-2-4-7-13)22-11-21-15-16(18)19-10-20-17(15)22/h2-4,6-7,10-12,14,23H,5,8-9H2,1H3,(H2,18,19,20)/t12-,14+/m0/s1
InChIKey: KTRFRUCNFHFSAF-GXTWGEPZSA-N

Cross-matching ID

PubChem CID: 10543066
TTD ID: D00FIT

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.