General Information of the Compound
| Compound ID |
CP0534814
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| Compound Name |
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
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| Formula |
C60H97N17O11
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| Molecular Weight |
1232.544
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C60H97N17O11/c1-8-35(4)50(57(87)74-44(21-15-25-68-60(65)66)58(88)77-26-16-22-47(77)56(86)72-42(51(62)81)19-12-13-23-61)76-53(83)43(20-14-24-67-59(63)64)73-54(84)45(27-34(2)3)75-55(85)46(31-39-17-10-9-11-18-39)71-49(80)33-69-48(79)32-70-52(82)38(7)30-41-36(5)28-40(78)29-37(41)6/h9-11,17-18,28-29,34-35,38,42-47,50,78H,8,12-16,19-27,30-33,61H2,1-7H3,(H2,62,81)(H,69,79)(H,70,82)(H,71,80)(H,72,86)(H,73,84)(H,74,87)(H,75,85)(H,76,83)(H4,63,64,67)(H4,65,66,68)/t35-,38-,42-,43-,44-,45-,46-,47-,50-/m0/s1
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| InChIKey |
ILKPOIXWHKKYRB-NJFSYGJFSA-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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| ChEMBL ID | |||||||||||||||||||
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: PT01200, Delta-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor