General Information of the Compound
| Compound ID |
CP0558724
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| Compound Name |
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-1-[(2S)-6-amino-2-[[(3S)-3,7-diaminoheptanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C40H66N8O8
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| Molecular Weight |
787.016
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H](N)CCCCN)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C40H66N8O8/c1-24(2)19-30(39(55)56)45-36(52)34(40(3,4)5)46-35(51)32-21-26-20-28(49)15-14-25(26)23-48(32)38(54)31-13-10-18-47(31)37(53)29(12-7-9-17-42)44-33(50)22-27(43)11-6-8-16-41/h14-15,20,24,27,29-32,34,49H,6-13,16-19,21-23,41-43H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)(H,55,56)/t27-,29-,30-,31-,32-,34+/m0/s1
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| InChIKey |
SDIIZGPXYKAMCT-AEYHRTIPSA-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: PT02429, Neurotensin receptor type 1
Protein ID: PT02626, Neurotensin receptor type 2