General Information of the Compound
| Compound ID |
CP0559440
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| Compound Name |
methyl 4-[2-[[amino-[(2E)-2-[(5-cyano-7-methyl-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]ethyl]benzoate
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| Formula |
C22H22N6O2
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| Molecular Weight |
402.458
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| Canonical SMILES |
COC(=O)c1ccc(CCNC(=N)N\N=C\c2c[nH]c3c(C)cc(cc23)C#N)cc1
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| InChI |
InChI=1S/C22H22N6O2/c1-14-9-16(11-23)10-19-18(12-26-20(14)19)13-27-28-22(24)25-8-7-15-3-5-17(6-4-15)21(29)30-2/h3-6,9-10,12-13,26H,7-8H2,1-2H3,(H3,24,25,28)/b27-13+
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| InChIKey |
XIVYUSRYHWXGLX-UVHMKAGCSA-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: PT05534, Relaxin-3 receptor 1
Protein ID: PT06233, Relaxin-3 receptor 2