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Modimelanotide

CAT: 0931-T68328-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T68328-01Size:25 mg
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CAS Number
926277-68-1
Target
Others
Related Pathways
Others
Bioactivity
Modimelanotide is a melanocortinergic peptide drug derived from α-melanocyte-stimulating hormone (α-MSH) which was under development for the treatment of acute kidney injury. It acts as a non-selective melanocortin receptor agonist.
Smiles
C([C@H](NC([C@@H](NC([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CN=CN2)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC3=CC=C(O)C=C3)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CCCCN)NC(C)=O)=O)CCCCN)=O)CCCCN)=O)CCCCN)=O)CCCCN)=O)CCCCN)=O)CO)=O)=O)CO)=O)CCSC)=O)CCC(O)=O)=O)=O)=O)CCCNC(=N)N)=O)C(NCC(N[C@H](C(=O)N4[C@H](C(N[C@@H](C(C)C)C(N)=O)=O)CCC4)CCCCN)=O)=O)C=5C=6C(NC5)=CC=CC6
Molecular Formula
C113H181N33O25S
Molecular Weight
2433.92
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Modimelanotide

Modimelanotide is under investigation in clinical trial NCT01897519 (A Safety and Efficacy Trial of Multiple Dosing Regimens of ABT-719 for the Prevention of Acute Kidney Injury in Subjects Undergoing High Risk Surgery).

CAS Number926277-68-1
PubChem CID72941953
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC113H181N33O25S
Molecular Weight2433.9
XLogP-7.2
Topological Polar Surface Area999
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count35
Rotatable Bond Count87
Heavy Atom Count172
Formal Charge0
Complexity5000
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C113H181N33O25S/c1-66(2)94(95(121)154)145-111(170)91-38-25-54-146(91)112(171)84(36-16-23-52-120)130-92(151)62-127-96(155)87(58-70-60-126-74-29-9-8-28-73(70)74)141-102(161)81(37-24-53-125-113(122)123)136-106(165)85(56-68-26-6-5-7-27-68)139-108(167)88(59-71-61-124-65-128-71)142-104(163)82(43-44-93(152)153)137-105(164)83(45-55-172-4)138-109(168)89(63-147)144-107(166)86(57-69-39-41-72(150)42-40-69)140-110(169)90(64-148)143-103(162)80(35-15-22-51-119)135-101(160)79(34-14-21-50-118)134-100(159)78(33-13-20-49-117)133-99(158)77(32-12-19-48-116)132-98(157)76(31-11-18-47-115)131-97(156)75(129-67(3)149)30-10-17-46-114/h5-9,26-29,39-42,60-61,65-66,75-91,94,126,147-148,150H,10-25,30-38,43-59,62-64,114-120H2,1-4H3,(H2,121,154)(H,124,128)(H,127,155)(H,129,149)(H,130,151)(H,131,156)(H,132,157)(H,133,158)(H,134,159)(H,135,160)(H,136,165)(H,137,164)(H,138,168)(H,139,167)(H,140,169)(H,141,161)(H,142,163)(H,143,162)(H,144,166)(H,145,170)(H,152,153)(H4,122,123,125)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,94-/m0/s1
InChIKey
WHRVKPBBRZHWTN-ZHHKRVSMSA-N
Chemical Structure
2D Structure
2D structure of Modimelanotide
CAS: 926277-68-1
CID: 72941953
Formula: C113H181N33O25S
MW: 2433.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2433.9
XLogP3-7.2
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count35
Rotatable Bond Count87
Exact Mass2433.3660644
Monoisotopic Mass2432.3627096
Topological Polar Surface Area999 Ų
Heavy Atom Count172
Formal Charge0
Complexity5000
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-105305Modimelanotide

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