General Information of Drug (ID: DMARTN3)

Drug Name
JMV 1693
Synonyms JMV 1693; CHEMBL407022
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 984.1
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 25
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C48H65N13O10
IUPAC Name
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[1-[[1-[[1-[2-[[1-[[(2R)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-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
CC(C)C[C@H](C(=O)NO)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
InChI
InChI=1S/C48H65N13O10/c1-27(2)19-37(47(69)60-71)58-46(68)39(22-31-24-51-26-53-31)55-41(63)25-61-18-10-9-15-36(48(61)70)57-42(64)28(3)54-45(67)38(21-30-23-52-34-14-8-7-13-32(30)34)59-44(66)35(16-17-40(50)62)56-43(65)33(49)20-29-11-5-4-6-12-29/h4-8,11-14,23-24,26-28,33,35-39,52,71H,9-10,15-22,25,49H2,1-3H3,(H2,50,62)(H,51,53)(H,54,67)(H,55,63)(H,56,65)(H,57,64)(H,58,68)(H,59,66)(H,60,69)/t28?,33-,35?,36?,37-,38?,39?/m1/s1
InChIKey
FARKOIUETYEQIK-DBJXSMFVSA-N
Cross-matching ID
PubChem CID
44315690
TTD ID
D07GGP

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.