General Information of the Compound
| Compound ID |
CP0093777
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| Compound Name |
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(triazol-2-yl)acetyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C28H25F2N5O3
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| Molecular Weight |
517.536
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| Canonical SMILES |
Fc1ccc(C[C@@H]2C[C@H](N(C2)C(=O)Cn2nccn2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)cc1
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| InChI |
InChI=1S/C28H25F2N5O3/c29-21-3-1-19(2-4-21)15-20-16-26(34(17-20)27(36)18-35-31-13-14-32-35)28(37)33-23-7-11-25(12-8-23)38-24-9-5-22(30)6-10-24/h1-14,20,26H,15-18H2,(H,33,37)/t20-,26+/m1/s1
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| InChIKey |
ACUYMTWKMROFBQ-IBVKSMDESA-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