Details of the Drug

General Information of Drug (ID: DMKH8PF)

Drug Name

H-[Trp-Arg-Nva-Arg-Tyr]3-NH2

Synonyms

CHEMBL413871; H-[Trp-Arg-Nva-Arg-Tyr]3-NH2

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

2299.7

Logarithm of the Partition Coefficient (xlogp)

-0.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C111H159N37O18
IUPAC Name: (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Canonical SMILES: CCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)N
InChI: InChI=1S/C111H159N37O18/c1-4-19-77(136-96(157)80(28-13-46-126-106(114)115)135-92(153)73(112)55-64-58-132-74-25-10-7-22-70(64)74)94(155)140-84(32-17-50-130-110(122)123)100(161)145-87(53-62-36-42-68(150)43-37-62)102(163)148-90(57-66-60-134-76-27-12-9-24-72(66)76)105(166)143-82(30-15-48-128-108(118)119)98(159)138-79(21-6-3)95(156)141-85(33-18-51-131-111(124)125)101(162)146-88(54-63-38-44-69(151)45-39-63)103(164)147-89(56-65-59-133-75-26-11-8-23-71(65)75)104(165)142-81(29-14-47-127-107(116)117)97(158)137-78(20-5-2)93(154)139-83(31-16-49-129-109(120)121)99(160)144-86(91(113)152)52-61-34-40-67(149)41-35-61/h7-12,22-27,34-45,58-60,73,77-90,132-134,149-151H,4-6,13-21,28-33,46-57,112H2,1-3H3,(H2,113,152)(H,135,153)(H,136,157)(H,137,158)(H,138,159)(H,139,154)(H,140,155)(H,141,156)(H,142,165)(H,143,166)(H,144,160)(H,145,161)(H,146,162)(H,147,164)(H,148,163)(H4,114,115,126)(H4,116,117,127)(H4,118,119,128)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)/t73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1
InChIKey: DRBRBJSYRQHXHE-TWUBVJIJSA-N

Cross-matching ID

PubChem CID: 44409453
TTD ID: D00OLA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide Y receptor type 1 (NPY1R)	TTRK9JT	NPY1R_HUMAN	Inhibitor	[1]
Neuropeptide Y receptor type 2 (NPY2R)	TTJ6WK9	NPY2R_HUMAN	Inhibitor	[1]
Neuropeptide Y receptor type 4 (NPY4R)	TTW4N16	NPY4R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Neuropeptide Y (NPY) Y4 receptor selective agonists based on NPY(32-36): development of an anorectic Y4 receptor selective agonist with picomolar a... J Med Chem. 2006 Apr 20;49(8):2661-5.