Details of the Drug

General Information of Drug (ID: DMKTOPJ)

Drug Name
methyl-piperidino-pyrazole
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): 1 Molecular Weight (mw) 469.6
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C29H31N3O3
IUPAC Name
4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol
Canonical SMILES
CC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCC5
InChI
InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,33-34H,2-4,17-20H2,1H3
InChIKey
TXLGPGWHIIHRHH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135484659
ChEBI ID
CHEMBL520107
TTD ID
D0XF9F
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3459).
2 Antagonists selective for estrogen receptor alpha. Endocrinology. 2002 Mar;143(3):941-7.