General Information of the Compound
| Compound ID |
CP0471137
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]butanediamide
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| Structure |
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| Formula |
C77H123N23O20
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| Molecular Weight |
1690.972
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C77H123N23O20/c1-16-40(10)62(76(119)98-54(24-39(8)9)75(118)100-63(45(15)101)77(120)93-51(64(80)107)21-36(2)3)99-61(106)33-84-66(109)42(12)89-67(110)43(13)91-71(114)56(27-48-30-82-35-87-48)97-74(117)57(28-58(79)103)92-60(105)32-83-65(108)41(11)88-59(104)31-85-70(113)55(26-47-29-81-34-86-47)96-73(116)53(23-38(6)7)95-72(115)52(22-37(4)5)94-68(111)44(14)90-69(112)50(78)25-46-17-19-49(102)20-18-46/h17-20,29-30,34-45,50-57,62-63,101-102H,16,21-28,31-33,78H2,1-15H3,(H2,79,103)(H2,80,107)(H,81,86)(H,82,87)(H,83,108)(H,84,109)(H,85,113)(H,88,104)(H,89,110)(H,90,112)(H,91,114)(H,92,105)(H,93,120)(H,94,111)(H,95,115)(H,96,116)(H,97,117)(H,98,119)(H,99,106)(H,100,118)/t40-,41-,42-,43-,44-,45+,50-,51-,52-,53-,54-,55-,56-,57-,62-,63-/m0/s1
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| InChIKey |
PFNKANZJYLJYML-OASFREFLSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1