General Information of the Compound
| Compound ID |
CP0398546
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| Compound Name |
(2R,4R)-1-[(R)-2-(2-Aza-tricyclo[3.3.1.1*3,7*]dec-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionyl]-4-(2,4-difluoro-phenoxy)-pyrrolidine-2-carboxylic acid
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| Formula |
C33H36F2N4O6
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| Molecular Weight |
622.669
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| Canonical SMILES |
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@@H](C[C@@H]1C(O)=O)Oc1ccc(F)cc1F
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| InChI |
InChI=1S/C33H36F2N4O6/c1-33(15-20-16-36-27-5-3-2-4-25(20)27,37-32(43)45-39-22-9-18-8-19(11-22)12-23(39)10-18)31(42)38-17-24(14-28(38)30(40)41)44-29-7-6-21(34)13-26(29)35/h2-7,13,16,18-19,22-24,28,36H,8-12,14-15,17H2,1H3,(H,37,43)(H,40,41)/t18-,19+,22-,23+,24-,28-,33-/m1/s1
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| InChIKey |
YXCFBMNNFYPYHM-SCKNRWAGSA-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: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT02587, Gastrin/cholecystokinin type B receptor