Details of the Drug

General Information of Drug (ID: DM457B1)

Drug Name
FK-888
Synonyms
FK 888; FK-888; 138449-07-7; FK888; N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide; SCHEMBL8079679; GTPL2114; AC1L332N; CHEMBL1416993; CHEBI:93463; DTXSID70160680; MolPort-023-276-412; HMS3269A13; ZINC3926844; PDSP2_000648; AKOS024457076; NCGC00159560-01; L-Alaninamide, trans-4-hydroxy-1-((1-methyl-1H-indol-3-yl)carbonyl)-L-prolyl-N-methyl-3-(2-naphthalenyl)-N-(phenylmethyl)-; LS-193299; BRD-K83508485-001-01-9
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 588.7
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C36H36N4O4
IUPAC Name
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
Canonical SMILES
CN1C=C(C2=CC=CC=C21)C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O
InChI
InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)/t28-,31+,33+/m1/s1
InChIKey
BFNKQTIJVFGCKQ-PDJGWCFMSA-N
Cross-matching ID
PubChem CID
107967
ChEBI ID
CHEMBL93463
CAS Number
138449-07-7
TTD ID
D05UKK
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

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 Migraine
ICD Disease Classification 8A80
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: 2114).
2 Pharmacological profile of a high affinity dipeptide NK1 receptor antagonist, FK888. Br J Pharmacol. 1992 Nov;107(3):785-9.