Details of the Drug

General Information of Drug (ID: DMOSRET)

Drug Name

1DMe

Synonyms

[D.Tyr1,(N.Me)Phe3]NPFF; [D-Tyr1,(NMe)Phe3]neuropeptide FF

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): 4

Molecular Weight (mw)

1111.3

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

32

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C55H78N14O11
IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)N(C)C(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI: InChI=1S/C55H78N14O11/c1-32(2)28-44(68(3)53(79)37(56)29-35-18-20-36(70)21-19-35)52(78)67-42(31-34-14-8-5-9-15-34)50(76)65-40(23-25-46(58)72)54(80)69-27-11-17-43(69)51(77)64-39(22-24-45(57)71)49(75)63-38(16-10-26-62-55(60)61)48(74)66-41(47(59)73)30-33-12-6-4-7-13-33/h4-9,12-15,18-21,32,37-44,70H,10-11,16-17,22-31,56H2,1-3H3,(H2,57,71)(H2,58,72)(H2,59,73)(H,63,75)(H,64,77)(H,65,76)(H,66,74)(H,67,78)(H4,60,61,62)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey: UQGBICZACVFETI-YTAGXALCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide FF receptor 1 (NPFFR1)	TTEP027	NPFF1_HUMAN	Agonist	[2]
Neuropeptide FF receptor 2 (NPFFR2)	TTXYNDJ	NPFF2_HUMAN	Agonist	[2]

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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: 1477).
2	Quantitative autoradiographic distribution of NPFF1 neuropeptide FF receptor in the rat brain and comparison with NPFF2 receptor by using [125I]YVP and [(125I]EYF as selective radioligands. Neuroscience. 2002;115(2):349-61.