Details of the Drug

General Information of Drug (ID: DMKSI80)

Drug Name
[125I]L703,606
Synonyms [125I]L703606; [125I]-L703,606
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) 506.4
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C27H29IN2
IUPAC Name
(2R,3R)-2-benzhydryl-N-[(2-(125I)iodanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
Canonical SMILES
C1CN2CCC1[C@H]([C@H]2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5[125I]
InChI
InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1/i28-2
InChIKey
WSLTYZVXORBNLB-BRXFWFLGSA-N
Cross-matching ID
PubChem CID
53326807
TTD ID
D01PAC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 3471).
2 Radioiodinated L-703,606: a potent, selective antagonist to the human NK1 receptor. Appl Radiat Isot. 1994 Jan;45(1):97-103.