General Information of the Compound
| Compound ID |
CP0437621
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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-(4-nitro-phenoxy)-pyrrolidine-2-carboxylic acid
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| Formula |
C33H37N5O8
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| Molecular Weight |
631.686
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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(cc1)[N+]([O-])=O
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| InChI |
InChI=1S/C33H37N5O8/c1-33(16-21-17-34-28-5-3-2-4-27(21)28,35-32(42)46-37-23-11-19-10-20(13-23)14-24(37)12-19)31(41)36-18-26(15-29(36)30(39)40)45-25-8-6-22(7-9-25)38(43)44/h2-9,17,19-20,23-24,26,29,34H,10-16,18H2,1H3,(H,35,42)(H,39,40)/t19-,20+,23-,24+,26-,29-,33-/m1/s1
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| InChIKey |
YLMFCHMPSNYJTO-KYAQRFMDSA-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