General Information of the Compound
| Compound ID |
CP0496904
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| Compound Name |
2-[[(4R)-4-[(2S,18R)-6-[(3-hydroxyphenyl)methyl]-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 |
C34H47N3O4
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| Molecular Weight |
561.767
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| Canonical SMILES |
C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@]12C
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| InChI |
InChI=1S/C34H47N3O4/c1-21(7-12-31(39)35-18-32(40)41)27-10-11-28-26-9-8-24-16-30-23(17-34(24,3)29(26)13-14-33(27,28)2)20-37(36-30)19-22-5-4-6-25(38)15-22/h4-6,15,20-21,24,26-29,38H,7-14,16-19H2,1-3H3,(H,35,39)(H,40,41)/t21-,24?,26?,27?,28?,29?,33-,34+/m1/s1
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| InChIKey |
FNHQXWQXKBFUCM-UYWQNWCGSA-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