Details of the Drug

General Information of Drug (ID: DMFJ8LT)

Drug Name
Ibutamoren
Synonyms L 163191; MK-0667; MK-677; 2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
Indication
Disease Entry ICD 11 Status REF
Fibromyalgia MG30.01 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 528.7
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H36N4O5S
IUPAC Name
2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
Canonical SMILES
CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N
InChI
InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1
InChIKey
UMUPQWIGCOZEOY-JOCHJYFZSA-N
Cross-matching ID
PubChem CID
178024
CAS Number
159634-47-6
UNII
GJ0EGN38UL
DrugBank ID
DB18214
TTD ID
D02NEH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Growth hormone secretagogue receptor 1 (GHSR) TTWDC17 GHSR_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Fibromyalgia
ICD Disease Classification MG30.01
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Growth hormone secretagogue receptor 1 (GHSR) DTT GHSR 4.56E-01 -0.14 -0.74
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: 5867).
2 Design and biological activities of L-163,191 (MK-0677): a potent, orally active growth hormone secretagogue. Proc Natl Acad Sci U S A. 1995 Jul 18;92(15):7001-5.