General Information of the Compound
| Compound ID |
CP0440233
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| Compound Name |
2-[[(4R)-4-[(2S,18R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoyl]amino]acetic acid
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| Structure |
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| Formula |
C27H41N3O3
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| Molecular Weight |
455.643
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| Canonical SMILES |
C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5[nH]ncc5C[C@]4(C)C3CC[C@]12C
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| InChI |
InChI=1S/C27H41N3O3/c1-16(4-9-24(31)28-15-25(32)33)20-7-8-21-19-6-5-18-12-23-17(14-29-30-23)13-27(18,3)22(19)10-11-26(20,21)2/h14,16,18-22H,4-13,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)/t16-,18?,19?,20?,21?,22?,26-,27+/m1/s1
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| InChIKey |
QGLWEIVMEWURAD-IASZWSMRSA-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