Details of the Drug

General Information of Drug (ID: DM2FDJN)

Drug Name
PMID23788657C1754-31
Synonyms GTPL6263; BDBM50097999
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): 3 Molecular Weight (mw) 721.9
Logarithm of the Partition Coefficient (xlogp) 7.7
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C43H55N5O5
IUPAC Name
(5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[[(6S)-2,3-dioxo-6-propan-2-ylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
Canonical SMILES
CC(C)[C@H]1CNC(=O)C(=O)N1C[C@@H]2CCCN2C[C@@H](CC3=CC4=CC=CC=C4C=C3)N5C[C@H](N(C(=O)C5=O)CC6CCCCC6)CC7=CC=C(C=C7)O
InChI
InChI=1S/C43H55N5O5/c1-29(2)39-24-44-40(50)41(51)48(39)27-35-13-8-20-45(35)26-36(23-32-14-17-33-11-6-7-12-34(33)21-32)47-28-37(22-30-15-18-38(49)19-16-30)46(42(52)43(47)53)25-31-9-4-3-5-10-31/h6-7,11-12,14-19,21,29,31,35-37,39,49H,3-5,8-10,13,20,22-28H2,1-2H3,(H,44,50)/t35-,36+,37+,39+/m0/s1
InChIKey
RWNPDBWKKCTTOI-WIQNKZILSA-N
Cross-matching ID
PubChem CID
91827351
ChEBI ID
CHEMBL3590218
TTD ID
D0NL4R
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
FMLP-related receptor I (FPR2) TTOJ1NF FPR2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Selective agonists and antagonists of formylpeptide receptors: duplex flow cytometry and mixture-based positional scanning libraries. Mol Pharmacol. 2013 Sep;84(3):314-24.