General Information of Drug (ID: DMYM91S)

Drug Name
Arg-Pro-Lys-Pro-Ala-Ser-Phe-Phe-Gly-Leu-Met-NH2
Synonyms CHEMBL413827; Arg-Pro-Lys-Pro-Ala-Ser-Phe-Phe-Gly-Leu-Met-NH2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1249.5
Logarithm of the Partition Coefficient (xlogp) -1
Rotatable Bond Count (rotbonds) 37
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C59H92N16O12S
IUPAC Name
(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
Canonical SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C59H92N16O12S/c1-35(2)30-42(52(81)69-40(49(62)78)24-29-88-4)68-48(77)33-66-51(80)43(31-37-16-7-5-8-17-37)71-53(82)44(32-38-18-9-6-10-19-38)72-54(83)45(34-76)73-50(79)36(3)67-55(84)46-22-15-28-75(46)58(87)41(21-11-12-25-60)70-56(85)47-23-14-27-74(47)57(86)39(61)20-13-26-65-59(63)64/h5-10,16-19,35-36,39-47,76H,11-15,20-34,60-61H2,1-4H3,(H2,62,78)(H,66,80)(H,67,84)(H,68,77)(H,69,81)(H,70,85)(H,71,82)(H,72,83)(H,73,79)(H4,63,64,65)/t36-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey
HMZBUUAKDIVOFX-KWWDQKRUSA-N
Cross-matching ID
PubChem CID
44434487
TTD ID
D00EEU

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 Inhibitor [1]
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 Conformational comparisons of a series of tachykinin peptide analogs. J Med Chem. 2007 Dec 27;50(26):6501-6.