General Information of the Compound
| Compound ID |
CP0406097
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(5R)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]-3,3-dimethyl-1,3-azasilolidine-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C39H68N8O8Si
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| Molecular Weight |
805.107
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C39H68N8O8Si/c1-7-25(4)33(37(52)45-31(39(54)55)20-24(2)3)46-35(50)30(21-26-14-16-27(48)17-15-26)44-36(51)32-22-56(5,6)23-47(32)38(53)29(13-9-11-19-41)43-34(49)28(42)12-8-10-18-40/h14-17,24-25,28-33,48H,7-13,18-23,40-42H2,1-6H3,(H,43,49)(H,44,51)(H,45,52)(H,46,50)(H,54,55)/t25-,28-,29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
KCJQSOXJEGOSQZ-GCNYMACQSA-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