General Information of the Compound
| Compound ID |
CP0262280
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| Compound Name |
(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C28H26FN5O3
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| Molecular Weight |
499.546
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| Canonical SMILES |
Fc1ccc(Oc2ccc(NC(=O)[C@@H]3C[C@@H](Cc4ccccc4)CN3C(=O)Cn3cncn3)cc2)cc1
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| InChI |
InChI=1S/C28H26FN5O3/c29-22-6-10-24(11-7-22)37-25-12-8-23(9-13-25)32-28(36)26-15-21(14-20-4-2-1-3-5-20)16-34(26)27(35)17-33-19-30-18-31-33/h1-13,18-19,21,26H,14-17H2,(H,32,36)/t21-,26+/m1/s1
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| InChIKey |
PLUJPPMSHJDKIV-RLWLMLJZSA-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3