General Information of Drug (ID: DM3YVKQ)

Drug Name
YT-146
Synonyms Adenosine A2 agonists, Yamasa
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 375.4
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H25N5O4
IUPAC Name
(2R,3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
CCCCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C18H25N5O4/c1-2-3-4-5-6-7-8-12-21-16(19)13-17(22-12)23(10-20-13)18-15(26)14(25)11(9-24)27-18/h10-11,14-15,18,24-26H,2-6,9H2,1H3,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
InChIKey
NVGGIHKSKVAPEY-XKLVTHTNSA-N
Cross-matching ID
PubChem CID
146207
CAS Number
90596-75-1
TTD ID
D0W9NO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001363)
2 Identification of adenosine A2 receptor-cAMP system in human aortic endothelial cells. Biochem Biophys Res Commun. 1994 Mar 15;199(2):905-10.