General Information of the Compound
| Compound ID |
CP0481348
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| Compound Name |
3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]-1-methylindol-7-yl]propanoic acid
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| Structure |
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| Formula |
C26H25F3N4O3S
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| Molecular Weight |
530.572
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| Canonical SMILES |
CCCCN(C(=O)c1ccc(cc1)C(F)(F)F)c1nnc(s1)-c1ccc(CCC(O)=O)c2n(C)ccc12
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| InChI |
InChI=1S/C26H25F3N4O3S/c1-3-4-14-33(24(36)17-5-9-18(10-6-17)26(27,28)29)25-31-30-23(37-25)20-11-7-16(8-12-21(34)35)22-19(20)13-15-32(22)2/h5-7,9-11,13,15H,3-4,8,12,14H2,1-2H3,(H,34,35)
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| InChIKey |
ANXCDVJVRQJREN-UHFFFAOYSA-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: PT01838, Sphingosine 1-phosphate receptor 3