General Information of the Compound
| Compound ID |
CP0500765
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| Compound Name |
2-[[(4R)-4-[(2S,12R,18R)-12-hydroxy-6-(2-hydroxyethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-yl]pentanoyl]amino]acetic acid
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| Structure |
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| Formula |
C29H45N3O5
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| Molecular Weight |
515.695
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| Canonical SMILES |
C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(CCO)cc5C[C@]4(C)C3CC[C@]12C
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| InChI |
InChI=1S/C29H45N3O5/c1-17(4-7-25(35)30-15-26(36)37)20-5-6-21-27-22(8-9-28(20,21)2)29(3)14-18-16-32(10-11-33)31-23(18)12-19(29)13-24(27)34/h16-17,19-22,24,27,33-34H,4-15H2,1-3H3,(H,30,35)(H,36,37)/t17-,19?,20?,21?,22?,24-,27?,28-,29+/m1/s1
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| InChIKey |
PIRQUSPXLAPSLM-VYFXJMFOSA-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: PT06095, Hepatic sodium/bile acid cotransporter
Protein ID: PT03505, Ileal sodium/bile acid cotransporter