General Information of the Compound
| Compound ID |
CP0041541
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| Compound Name |
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(2-pyridin-2-yl-ethyl)-pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C29H39N3O5
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| Molecular Weight |
509.647
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| Canonical SMILES |
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCc1ccccn1)C(O)=O)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/t23-,24+,28-/m1/s1
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| InChIKey |
FIVLYOIAUYHSKL-FMGHJNRGSA-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: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor