General Information of Drug (ID: DM35CKE)

Drug Name
DprwFwLL-NH2
Synonyms CHEMBL507636; DprwFwLL-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) 1131.3
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 30
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C58H78N14O10
IUPAC Name
(3S)-3-amino-4-[(2R)-2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H]6CCCN6C(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C58H78N14O10/c1-32(2)24-43(50(60)75)67-52(77)44(25-33(3)4)68-54(79)47(28-36-31-65-41-19-11-9-17-38(36)41)71-53(78)45(26-34-14-6-5-7-15-34)69-55(80)46(27-35-30-64-40-18-10-8-16-37(35)40)70-51(76)42(20-12-22-63-58(61)62)66-56(81)48-21-13-23-72(48)57(82)39(59)29-49(73)74/h5-11,14-19,30-33,39,42-48,64-65H,12-13,20-29,59H2,1-4H3,(H2,60,75)(H,66,81)(H,67,77)(H,68,79)(H,69,80)(H,70,76)(H,71,78)(H,73,74)(H4,61,62,63)/t39-,42+,43-,44-,45-,46+,47+,48+/m0/s1
InChIKey
CZJDWLOOIMAJCD-JXDKTPIUSA-N
Cross-matching ID
PubChem CID
44576250
TTD ID
D0PQ7A

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 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
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 Identification of an efficacy switch region in the ghrelin receptor responsible for interchange between agonism and inverse agonism. J Biol Chem. 2007 May 25;282(21):15799-811.