| BioID | bio2322 |
|---|
| Name | LANEPITANT |
|---|
| ChEMBL ID | CHEMBL42407 |
|---|
| Molecular Formula | C33H45N5O3 |
|---|
| Molecular Weight | 559.76 |
|---|
| Molecular Weight (Monoisotopic) | 559.3522 |
|---|
| Type | Small molecule |
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| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | LANEPITANT|Lanepitant |
|---|
| Smiles | COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O |
|---|
| Inchi | InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1 |
|---|
| Inchi Key | CVXJAPZTZWLRBP-MUUNZHRXSA-N |
|---|
| Molecular Species | BASE |
|---|
| Targets | 5.0 |
|---|
| Bioactivities | 9.0 |
|---|
| Np Likeness Score | -1.07 |
|---|
| Records Key | ['1', 'LANEPITANT', '32(R)'] |
|---|
| Records Name | [N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-[1,4']bipiperidinyl-1'-yl-acetamide", 'LANEPITANT', "N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-[1,4']bipiperidinyl-1'-yl-acetamide"]" |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
