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HS 024

CAT: 1410-M30665-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Highly potent melanocortin MC4 receptor antagonist (Ki values are 0.29, 18.6, 5.45 and 3.29 nM for cloned human MC4, MC1, MC3 and MC5 receptors respectively) . Increases food intake, and blocks α-MSH- and MTII-induced hypotension and bradycardia in rats, following central administration in vivo.
CAS Number
212370-59-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1266.5
Molecular Formula
C58H79N19O10S2
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

CID 25081552
CAS Number212370-59-7
PubChem CID25081552
IUPAC Name(4R,10S,13S,16R,19S,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
Molecular FormulaC58H79N19O10S2
Molecular Weight1266.5
XLogP-0.5
Topological Polar Surface Area529
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count15
Rotatable Bond Count19
Heavy Atom Count89
Formal Charge0
Complexity2470
SMILES
CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC5=CC=CC=C5C=C4)CC6=CN=CN6)CCCN=C(N)N
InChI
InChI=1S/C58H79N19O10S2/c1-3-4-14-40-51(82)72-41(16-9-20-65-57(60)61)53(84)77-45(25-37-27-64-31-69-37)55(86)75-43(23-33-18-19-34-11-5-6-12-35(34)22-33)54(85)73-42(17-10-21-66-58(62)63)52(83)76-44(24-36-26-67-39-15-8-7-13-38(36)39)50(81)68-28-48(79)71-46(49(59)80)29-88-89-30-47(56(87)74-40)70-32(2)78/h5-8,11-13,15,18-19,22,26-27,31,40-47,67H,3-4,9-10,14,16-17,20-21,23-25,28-30H2,1-2H3,(H2,59,80)(H,64,69)(H,68,81)(H,70,78)(H,71,79)(H,72,82)(H,73,85)(H,74,87)(H,75,86)(H,76,83)(H,77,84)(H4,60,61,65)(H4,62,63,66)/t40-,41-,42-,43+,44-,45-,46-,47-/m0/s1
InChIKey
PUOCNCOPVAOMDE-LQXMKOPKSA-N
Chemical Structure
2D Structure
2D structure of CID 25081552
CAS: 212370-59-7
CID: 25081552
Formula: C58H79N19O10S2
MW: 1266.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1266.5
XLogP3-0.5
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count15
Rotatable Bond Count19
Exact Mass1265.56987214
Monoisotopic Mass1265.56987214
Topological Polar Surface Area529 Ų
Heavy Atom Count89
Formal Charge0
Complexity2470
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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