Details of the Drug

General Information of Drug (ID: DM5GTHE)

Drug Name
PD 154740
Synonyms PD-154740; PD154740
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) 553.7
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C32H47N3O5
IUPAC Name
tert-butyl N-[(2S)-1-[[(2R)-2-(8-hydroxyoctylamino)-2-methyl-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Canonical SMILES
C[C@@](CC1=CC=CC=C1)(C(=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)NCCCCCCCCO
InChI
InChI=1S/C32H47N3O5/c1-31(2,3)40-30(39)34-27(23-25-17-11-9-12-18-25)28(37)35-29(38)32(4,24-26-19-13-10-14-20-26)33-21-15-7-5-6-8-16-22-36/h9-14,17-20,27,33,36H,5-8,15-16,21-24H2,1-4H3,(H,34,39)(H,35,37,38)/t27-,32+/m0/s1
InChIKey
LLSVPRQAIHTVBK-QVWWMRLHSA-N
Cross-matching ID
PubChem CID
190945
CAS Number
159614-69-4
TTD ID
D09FAO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuromedin-K receptor (TACR3) TTBPGLU NK3R_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
Neuromedin-K receptor (TACR3) DTT TACR3 3.59E-01 0.04 0.12
Neuromedin-K receptor (TACR3) DTT TACR3 5.19E-01 -4.10E-03 -0.03
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: 5766).
2 Two classes of structurally different antagonists display similar species preference for the human tachykinin neurokinin3 receptor. Mol Pharmacol. 1995 Oct;48(4):711-6.