General Information of the Compound
| Compound ID |
CP0231826
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| Compound Name |
(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6,9-bis[3-(diaminomethylideneamino)propyl]-N-[(2S)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
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| Structure |
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| Formula |
C62H90N20O12
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| Molecular Weight |
1307.53
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| Canonical SMILES |
C[C@H](NC(=O)C1CNC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C62H90N20O12/c1-37(60(94)82-29-15-25-48(82)59(93)77-41(52(64)86)22-11-12-26-63)75-58(92)47-34-72-49(83)32-46(57(91)79-42(23-13-27-69-61(65)66)54(88)78-43(55(89)81-47)24-14-28-70-62(67)68)80-56(90)45(31-39-18-7-3-8-19-39)76-51(85)36-73-50(84)35-74-53(87)44(30-38-16-5-2-6-17-38)71-33-40-20-9-4-10-21-40/h2-10,16-21,37,41-48,71H,11-15,22-36,63H2,1H3,(H2,64,86)(H,72,83)(H,73,84)(H,74,87)(H,75,92)(H,76,85)(H,77,93)(H,78,88)(H,79,91)(H,80,90)(H,81,89)(H4,65,66,69)(H4,67,68,70)/t37-,41-,42-,43-,44-,45-,46+,47?,48-/m0/s1
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| InChIKey |
PVZMHILRCCDVGI-DDMDPNMGSA-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: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor