Details of the Drug

General Information of Drug (ID: DMXJAOI)

Drug Name

C[Nle-Asp-D-Phe-Arg-Trp-Glu]-NH2

Synonyms

CHEMBL203170; c[Nle-Asp-D-Phe-Arg-Trp-Glu]-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

845.9

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C41H55N11O9
IUPAC Name: 2-[(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]acetic acid
Canonical SMILES: CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N1)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC(=O)O
InChI: InChI=1S/C41H55N11O9/c1-2-3-13-28-36(57)52-32(21-34(54)55)40(61)50-30(19-23-10-5-4-6-11-23)38(59)49-29(15-9-18-45-41(43)44)37(58)51-31(20-24-22-46-26-14-8-7-12-25(24)26)39(60)48-27(35(42)56)16-17-33(53)47-28/h4-8,10-12,14,22,27-32,46H,2-3,9,13,15-21H2,1H3,(H2,42,56)(H,47,53)(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,57)(H,54,55)(H4,43,44,45)/t27-,28-,29-,30+,31-,32-/m0/s1
InChIKey: HUAMIBCEKZFYST-BCLKUREPSA-N