General Information of the Compound
| Compound ID |
CP0420981
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| Compound Name |
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
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| Structure |
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| Formula |
C29H30N4O3
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| Molecular Weight |
482.584
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| Canonical SMILES |
CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c1ccc2CCN(Cc2c1)C(=O)c1ccccc1C
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| InChI |
InChI=1S/C29H30N4O3/c1-4-33-26-12-11-24(19(3)28(26)30-31-33)25(16-27(34)35)21-10-9-20-13-14-32(17-22(20)15-21)29(36)23-8-6-5-7-18(23)2/h5-12,15,25H,4,13-14,16-17H2,1-3H3,(H,34,35)/t25-/m0/s1
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| InChIKey |
NYKNSRBBEATDBM-VWLOTQADSA-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