Details of the Drug

General Information of Drug (ID: DMPWHU6)

Drug Name
V81444
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Phase 1/2 [1]
Advanced cancer 2A00-2F9Z Phase 1 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 407.4
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H21N7O3
IUPAC Name
7-(5-methylfuran-2-yl)-3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]pyridin-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-amine
Canonical SMILES
CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)CO[C@H]5CCOC5
InChI
InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1
InChIKey
KURQKNMKCGYWRJ-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
44537963
CAS Number
1202402-40-1
TTD ID
D04AEQ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02253745) Safety, Tolerability, PK & Efficacy of V81444 in Volunteers With Attention Deficit/ Hyperactivity Disorder (ADHD). U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Adenosine A2A receptor antagonists in Parkinson's disease: progress in clinical trials from the newly approved istradefylline to drugs in early development and those already discontinued. CNS Drugs. 2014 May;28(5):455-74.