General Information of Drug (ID: DMD0P4G)

Drug Name
(CH3)CCO-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2
Synonyms CHEMBL440986; (CH3)CCO-His-Trp-Ala-Val-Gly-His-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) 1033.3
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 29
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C49H72N14O9S
IUPAC Name
(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanamide
Canonical SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)C(C)(C)C
InChI
InChI=1S/C49H72N14O9S/c1-26(2)16-35(44(68)59-34(41(50)65)14-15-73-9)60-45(69)37(18-30-21-51-24-55-30)58-39(64)23-54-47(71)40(27(3)4)63-42(66)28(5)57-43(67)36(17-29-20-53-33-13-11-10-12-32(29)33)61-46(70)38(19-31-22-52-25-56-31)62-48(72)49(6,7)8/h10-13,20-22,24-28,34-38,40,53H,14-19,23H2,1-9H3,(H2,50,65)(H,51,55)(H,52,56)(H,54,71)(H,57,67)(H,58,64)(H,59,68)(H,60,69)(H,61,70)(H,62,72)(H,63,66)/t28-,34-,35-,36-,37-,38-,40-/m0/s1
InChIKey
PKBMJVZFJGPSPI-MEIFHOCSSA-N
Cross-matching ID
PubChem CID
44306414
TTD ID
D07OAR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gastrin-releasing peptide receptor (GRPR) TTC1MVT GRPR_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
Gastrin-releasing peptide receptor (GRPR) DTT GRPR 6.26E-01 -0.29 -0.6
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Gastrin releasing peptide antagonists with improved potency and stability. J Med Chem. 1991 Jul;34(7):2102-7.