General Information of the Compound
| Compound ID |
CP0394394
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| Compound Name |
(S)-((S)-1-Cyclohexylmethyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl)-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
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| Structure |
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| Formula |
C30H34N4O4
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| Molecular Weight |
514.626
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| Canonical SMILES |
Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(CC3CCCCC3)c3ccccc23)c2ccccc2)n1
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| InChI |
InChI=1S/C30H34N4O4/c1-20-17-21(2)33-29(32-20)38-27(28(36)37)30(23-13-7-4-8-14-23)24-15-9-10-16-25(24)34(26(35)18-31-30)19-22-11-5-3-6-12-22/h4,7-10,13-17,22,27,31H,3,5-6,11-12,18-19H2,1-2H3,(H,36,37)/t27-,30+/m1/s1
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| InChIKey |
YTNUBEUYCFIHBS-OFSOJUDTSA-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