General Information of the Compound
| Compound ID |
CP0905898
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| Compound Name |
3-[1-[(2S,3S)-3-(3,5-dimethoxy-4-methyl-phenyl)-3-hydroxy-2-(indan-2-ylmethyl)propyl]pyrrol-3-yl]-2,3-ditritio-propanoic acid
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| Structure |
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| Formula |
C29H35NO5
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| Molecular Weight |
481.6170986
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| Canonical SMILES |
[3H]C(C(=O)O)C([3H])c1ccn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c2cc(OC)c(C)c(OC)c2)c1
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| InChI |
InChI=1S/C29H35NO5/c1-19-26(34-2)15-24(16-27(19)35-3)29(33)25(14-21-12-22-6-4-5-7-23(22)13-21)18-30-11-10-20(17-30)8-9-28(31)32/h4-7,10-11,15-17,21,25,29,33H,8-9,12-14,18H2,1-3H3,(H,31,32)/t25-,29+/m0/s1/i8T,9T/t8?,9?,25-,29+
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| InChIKey |
USAXUWZJQPBEDO-IUMQBUKISA-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: PT03925, Lysophosphatidic acid receptor 1