General Information of Drug (ID: DMTX694)

Drug Name
JMV 1801
Synonyms JMV 1801; CHEMBL411016
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) 1011.2
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 28
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C52H74N12O9
IUPAC Name
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[1-[[1-[[1-[2-[[1-[[(4R)-5-hydroxy-2-methylnonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Canonical SMILES
CCCCC([C@@H](CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)CN2CCCCC(C2=O)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)[C@@H](CC5=CC=CC=C5)N)O
InChI
InChI=1S/C52H74N12O9/c1-5-6-19-44(65)41(23-31(2)3)62-51(72)43(26-35-28-55-30-57-35)59-46(67)29-64-22-13-12-18-40(52(64)73)61-47(68)32(4)58-50(71)42(25-34-27-56-38-17-11-10-16-36(34)38)63-49(70)39(20-21-45(54)66)60-48(69)37(53)24-33-14-8-7-9-15-33/h7-11,14-17,27-28,30-32,37,39-44,56,65H,5-6,12-13,18-26,29,53H2,1-4H3,(H2,54,66)(H,55,57)(H,58,71)(H,59,67)(H,60,69)(H,61,68)(H,62,72)(H,63,70)/t32?,37-,39?,40?,41-,42?,43?,44?/m1/s1
InChIKey
FJZSPPBJQIVSSX-SCVQECHTSA-N
Cross-matching ID
PubChem CID
44315611
TTD ID
D0W2EP

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 Synthesis and biological evaluation of bombesin constrained analogues. J Med Chem. 2000 Jun 15;43(12):2356-61.