General Information of the Compound
| Compound ID |
CP0374552
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| Compound Name |
2-[(4R)-4-[(2S,18R)-6-{2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)carbonyloxy]ethyl}-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-yl]pentanamido]acetic acid
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| Structure |
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| Formula |
C41H58N4O7
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| Molecular Weight |
718.936
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| Canonical SMILES |
COc1cc2CCN(Cc2cc1OC)C(=O)OCCn1cc2C[C@@]3(C)C(CCC4C5CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]5(C)CCC34)Cc2n1
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| InChI |
InChI=1S/C41H58N4O7/c1-25(6-11-37(46)42-22-38(47)48)31-9-10-32-30-8-7-29-20-34-28(21-41(29,3)33(30)12-14-40(31,32)2)24-45(43-34)16-17-52-39(49)44-15-13-26-18-35(50-4)36(51-5)19-27(26)23-44/h18-19,24-25,29-33H,6-17,20-23H2,1-5H3,(H,42,46)(H,47,48)/t25-,29?,30?,31?,32?,33?,40-,41+/m1/s1
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| InChIKey |
ORHZKZBQICEILG-MQCWFGOZSA-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