General Information of the Compound
| Compound ID |
CP0404037
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| Compound Name |
(S)-[(S)-5-(3-Butyl-phenyl)-1-(4-methoxy-benzyl)-2-oxo-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 |
C35H38N4O5
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| Molecular Weight |
594.712
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| Canonical SMILES |
CCCCc1cccc(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/C35H38N4O5/c1-5-6-10-25-11-9-12-27(20-25)35(32(33(41)42)44-34-37-23(2)19-24(3)38-34)29-13-7-8-14-30(29)39(31(40)21-36-35)22-26-15-17-28(43-4)18-16-26/h7-9,11-20,32,36H,5-6,10,21-22H2,1-4H3,(H,41,42)/t32-,35+/m1/s1
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| InChIKey |
MAJFWFWHJWCHLH-LDNVYYCDSA-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