General Information of the Compound
| Compound ID |
CP0430432
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| Compound Name |
(S)-[(S)-1-(2-Dimethylamino-ethyl)-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 |
C27H31N5O4
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| Molecular Weight |
489.576
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| Canonical SMILES |
CN(C)CCN1c2ccccc2[C@](NCC1=O)([C@H](Oc1nc(C)cc(C)n1)C(O)=O)c1ccccc1
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| InChI |
InChI=1S/C27H31N5O4/c1-18-16-19(2)30-26(29-18)36-24(25(34)35)27(20-10-6-5-7-11-20)21-12-8-9-13-22(21)32(15-14-31(3)4)23(33)17-28-27/h5-13,16,24,28H,14-15,17H2,1-4H3,(H,34,35)/t24-,27+/m1/s1
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| InChIKey |
ARRVINKHLMOECL-SQHAQQRYSA-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