lanepitant   Click here for help

GtoPdb Ligand ID: 3510

Synonyms: LY 303870 | LY-303870 | LY303870
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 80.91
Molecular weight 559.35
XLogP 3.77
No. Lipinski's rules broken 1
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Canonical SMILES COc1ccccc1CN(C(=O)C)CC(Cc1c[nH]c2c1cccc2)NC(=O)CN1CCC(CC1)N1CCCCC1
Isomeric SMILES COc1ccccc1CN(C(=O)C)C[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)CN1CCC(CC1)N1CCCCC1
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
Classification Click here for help
Compound class Synthetic organic
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International Nonproprietary Names Click here for help
INN number INN
7616 lanepitant
Synonyms Click here for help
LY 303870 | LY-303870 | LY303870
Database Links Click here for help
Specialist databases
GPCRdb Ligand lanepitant
Other databases
CAS Registry No. 170566-84-4 (source: Scifinder)
ChEMBL Ligand CHEMBL42407
GtoPdb PubChem SID 178100496
PubChem CID 3086681
Search Google for chemical match using the InChIKey CVXJAPZTZWLRBP-MUUNZHRXSA-N
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UniChem Compound Search for chemical match using the InChIKey CVXJAPZTZWLRBP-MUUNZHRXSA-N
UniChem Connectivity Search for chemical match using the InChIKey CVXJAPZTZWLRBP-MUUNZHRXSA-N