General Information of the Compound
| Compound ID |
CP0462965
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| Compound Name |
(S)-3-((R)-2-acetamidohexanamido)-4-(2-((S)-1-((S)-1-((S)-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-3-oxo-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-ylamino)
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| Structure |
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| Formula |
C54H73N13O10
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| Molecular Weight |
1064.259
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| Canonical SMILES |
CCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NC1Cc2ccccc2CN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
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| InChI |
InChI=1S/C54H73N13O10/c1-3-4-20-40(61-32(2)68)48(72)65-43(29-46(69)70)51(75)66-44-27-34-17-8-9-18-35(34)31-67(53(44)77)45(26-33-15-6-5-7-16-33)52(76)63-41(23-14-25-59-54(57)58)49(73)64-42(28-36-30-60-38-21-11-10-19-37(36)38)50(74)62-39(47(56)71)22-12-13-24-55/h5-11,15-19,21,30,39-45,60H,3-4,12-14,20,22-29,31,55H2,1-2H3,(H2,56,71)(H,61,68)(H,62,74)(H,63,76)(H,64,73)(H,65,72)(H,66,75)(H,69,70)(H4,57,58,59)/t39-,40+,41-,42-,43-,44?,45-/m0/s1
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| InChIKey |
BXHDPGPLCWBTJR-OLTOIJSYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor