Details of the Drug

General Information of Drug (ID: DMMI9JE)

Drug Name
PMID22984835C4
Synonyms GTPL5905; BDBM50397145
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 599.6
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C29H37N5O9
IUPAC Name
(4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
Canonical SMILES
CCOC(=O)C1(CCC1)OC2=CC(=NN2C3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N4CCN(CC4)C(=O)OCC
InChI
InChI=1S/C29H37N5O9/c1-3-41-27(39)29(13-8-14-29)43-23-19-22(31-34(23)20-9-6-5-7-10-20)25(37)30-21(11-12-24(35)36)26(38)32-15-17-33(18-16-32)28(40)42-4-2/h5-7,9-10,19,21H,3-4,8,11-18H2,1-2H3,(H,30,37)(H,35,36)/t21-/m0/s1
InChIKey
HPSHQEAEJMOGDO-NRFANRHFSA-N
Cross-matching ID
PubChem CID
44126037
TTD ID
D0KF2P

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 12 (P2RY12) TTZ1DT0 P2Y12_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification of high-affinity P2Y antagonists based on a phenylpyrazole glutamic acid piperazine backbone. J Med Chem. 2012 Oct 25;55(20):8615-29.