General Information of the Compound
| Compound ID |
CP0512447
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| Compound Name |
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-5-(3-ethyl-phenyl)-1-(4-methoxy-benzyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
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| Structure |
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| Formula |
C33H34N4O5
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| Molecular Weight |
566.658
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| Canonical SMILES |
CCc1cccc(c1)[C@@]1(NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc12)[C@H](Oc1nc(C)cc(C)n1)C(O)=O
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| InChI |
InChI=1S/C33H34N4O5/c1-5-23-9-8-10-25(18-23)33(30(31(39)40)42-32-35-21(2)17-22(3)36-32)27-11-6-7-12-28(27)37(29(38)19-34-33)20-24-13-15-26(41-4)16-14-24/h6-18,30,34H,5,19-20H2,1-4H3,(H,39,40)/t30-,33+/m1/s1
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| InChIKey |
FJHPXCQTPSEFDQ-NDKRRWIDSA-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: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor