Details of the Drug

General Information of Drug (ID: DMY57L0)

Drug Name
melanin-concentrating hormone
Synonyms Melanin-concentrating hormone; Melanin concentrating hormone; GTPL1298
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2099.5
Logarithm of the Partition Coefficient (xlogp) -4.8
Rotatable Bond Count (rotbonds) 49
Hydrogen Bond Donor Count (hbonddonor) 31
Hydrogen Bond Acceptor Count (hbondacc) 32
Chemical Identifiers
Formula
C89H139N27O24S4
IUPAC Name
4-[[2-[[24-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3,12-bis(3-carbamimidamidopropyl)-6-[(4-hydroxyphenyl)methyl]-21-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,31-nonaoxo-9,18-di(propan-2-yl)-26,27-dithia-1,4,7,10,13,16,19,22,30-nonazabicyclo[30.3.0]pentatriacontane-29-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
Canonical SMILES
CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCSC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)O)CCCNC(=N)N)CC5=CC=C(C=C5)O)C(C)C)CCCNC(=N)N
InChI
InChI=1S/C89H139N27O24S4/c1-43(2)67-82(135)101-40-64(119)102-53(18-12-30-97-87(91)92)74(127)113-68(44(3)4)83(136)109-59(36-47-22-24-49(118)25-23-47)77(130)107-58(20-14-32-99-89(95)96)85(138)116-33-15-21-63(116)81(134)111-62(80(133)108-60(37-48-39-100-52-17-11-10-16-50(48)52)78(131)104-55(26-27-65(120)121)75(128)114-69(45(5)6)86(139)140)42-144-143-41-61(79(132)105-57(29-35-142-9)76(129)112-67)110-72(125)54(19-13-31-98-88(93)94)103-73(126)56(28-34-141-8)106-84(137)70(46(7)117)115-71(124)51(90)38-66(122)123/h10-11,16-17,22-25,39,43-46,51,53-63,67-70,100,117-118H,12-15,18-21,26-38,40-42,90H2,1-9H3,(H,101,135)(H,102,119)(H,103,126)(H,104,131)(H,105,132)(H,106,137)(H,107,130)(H,108,133)(H,109,136)(H,110,125)(H,111,134)(H,112,129)(H,113,127)(H,114,128)(H,115,124)(H,120,121)(H,122,123)(H,139,140)(H4,91,92,97)(H4,93,94,98)(H4,95,96,99)
InChIKey
ORRDHOMWDPJSNL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16167454
TTD ID
D01BTF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanin-concentrating hormone receptor 1 (MCHR1) TTX4RTB MCHR1_HUMAN Agonist [2]
Melanin-concentrating hormone receptor 2 (MCHR2) TTS17MG MCHR2_HUMAN Agonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melanin-concentrating hormone receptor 1 (MCHR1) DTT MCHR1 6.98E-01 -0.01 -0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 1298).
2 [125I]-S36057: a new and highly potent radioligand for the melanin-concentrating hormone receptor. Br J Pharmacol. 2001 Jun;133(3):371-8.
3 Identification and characterization of a second melanin-concentrating hormone receptor, MCH-2R. Proc Natl Acad Sci U S A. 2001 Jun 19;98(13):7564-9.