General Information of the Compound
| Compound ID |
CP0530846
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C40H65BrN8O8
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| Molecular Weight |
865.912
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@]1(CCO[C@@H]1c1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1C(=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/C40H65BrN8O8/c1-5-25(4)32(36(52)46-30(38(54)55)23-24(2)3)47-39(56)40(18-22-57-33(40)26-14-16-27(41)17-15-26)48-35(51)31-13-10-21-49(31)37(53)29(12-7-9-20-43)45-34(50)28(44)11-6-8-19-42/h14-17,24-25,28-33H,5-13,18-23,42-44H2,1-4H3,(H,45,50)(H,46,52)(H,47,56)(H,48,51)(H,54,55)/t25-,28-,29-,30-,31-,32-,33+,40-/m0/s1
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| InChIKey |
VBXPVGZTIVEQAY-XSQOBMHJSA-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