Details of the Drug

General Information of Drug (ID: DMAS5P8)

Drug Name

L-366,682

Synonyms

cyclo(Pro-Trp-Ile-Pip-Pip-His); L 366682

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

755.9

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C40H53N9O6
IUPAC Name: (2S)-1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-1-[[(2S,3S)-1-[(2S)-2-formyl-2-(piperidine-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: C[C@@H](C=C)[C@@H](C(=O)N1CCCC[C@]1(C=O)C(=O)N2CCCCC2)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CN=CN6)N
InChI: InChI=1S/C40H53N9O6/c1-3-26(2)34(38(54)49-19-10-7-15-40(49,24-50)39(55)47-16-8-4-9-17-47)46-35(51)32(20-27-22-43-31-13-6-5-12-29(27)31)45-36(52)33-14-11-18-48(33)37(53)30(41)21-28-23-42-25-44-28/h3,5-6,12-13,22-26,30,32-34,43H,1,4,7-11,14-21,41H2,2H3,(H,42,44)(H,45,52)(H,46,51)/t26-,30+,32+,33-,34-,40-/m0/s1
InChIKey: QHUGACUEEILSLD-NNWJBWDNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2243).
2	Characterization of the human oxytocin receptor stably expressed in 293 human embryonic kidney cells. Life Sci. 1995;57(24):2253-61.