General Information of the Compound
| Compound ID |
CP0419386
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| Compound Name |
(S)-[(S)-1-(2,6-Dichloro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-phenoxy-acetic acid
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| Structure |
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| Formula |
C30H24Cl2N2O4
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| Molecular Weight |
547.438
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| Canonical SMILES |
OC(=O)[C@@H](Oc1ccccc1)[C@]1(NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc12)c1ccccc1
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| InChI |
InChI=1S/C30H24Cl2N2O4/c31-24-15-9-16-25(32)22(24)19-34-26-17-8-7-14-23(26)30(33-18-27(34)35,20-10-3-1-4-11-20)28(29(36)37)38-21-12-5-2-6-13-21/h1-17,28,33H,18-19H2,(H,36,37)/t28-,30+/m1/s1
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| InChIKey |
KTLNHNBNFFGGQC-DGPALRBDSA-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