Details of the Drug

General Information of Drug (ID: DMT62LS)

Drug Name

SHU9119

Synonyms

Shu 9119; (2S)-2-acetamido-N-[(3S,6S,13E)-14-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propanoyl]amino]-3-(4H-imidazol-4-ylmethyl)-2,5,8,15-tetraoxo-1,4,9-triazacyclopentadec-13-en-6-yl]hexanamide; SHU9119; AC1O5TWM; GTPL1325; Ac-Nle(4)-c(asp(5)-2'-nal(7)-lys(10))alpha-msh(4-10)-NH2; Acetyl-norisoleucyl(4)-cyclo(aspartyl(5)-2'-naphthylalanyl(7)-lysyl(10))alpha-msh(4-10)-amide

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): 4

Molecular Weight (mw)

1074.2

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: C54H71N15O9
IUPAC Name: (2S)-2-acetamido-N-[(3S,6S,13E)-14-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propanoyl]amino]-3-(4H-imidazol-4-ylmethyl)-2,5,8,15-tetraoxo-1,4,9-triazacyclopentadec-13-en-6-yl]hexanamide
Canonical SMILES: CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCC/C=C(\\C(=O)NC(=O)[C@@H](NC1=O)CC2C=NC=N2)/NC(=O)[C@H](CC3CNC4=CC=CC=C34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)N)NC(=O)C
InChI: InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)68-45-27-46(71)59-21-10-9-17-41(50(75)69-53(78)44(67-52(45)77)26-36-29-58-30-62-36)65-51(76)43(25-35-28-61-39-16-8-7-14-37(35)39)66-49(74)42(18-11-22-60-54(56)57)64-47(72)38(55)24-32-19-20-33-12-5-6-13-34(33)23-32/h5-8,12-14,16-17,19-20,23,29-30,35-36,38,40,42-45,61H,3-4,9-11,15,18,21-22,24-28,55H2,1-2H3,(H,59,71)(H,63,70)(H,64,72)(H,65,76)(H,66,74)(H,67,77)(H,68,73)(H4,56,57,60)(H,69,75,78)/b41-17+/t35?,36?,38-,40+,42+,43+,44+,45+/m1/s1
InChIKey: ORTUTLYEGOSCRP-ATNXLWBUSA-N

Cross-matching ID

PubChem CID: 6440621
CAS Number: 168482-23-3
TTD ID: D08XNQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanocortin receptor 3 (MC3R)	TTNI91K	MC3R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 1325).
2	Activation of melanocortin type 3 receptor as a molecular mechanism for adrenocorticotropic hormone efficacy in gouty arthritis. Arthritis Rheum. 2002 Oct;46(10):2765-75.