MCL0129   Click here for help

GtoPdb Ligand ID: 1340

Synonyms: MCL-0129 | TCMDC-134847
Compound class: Synthetic organic
Comment: This compound is represented on ChEMBL without specified stereochemistry by CHEMBL362985.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 22.19
Molecular weight 546.37
XLogP 5.82
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1CCCCN1CCN(CC1)CC(c1ccc(cc1)F)N1CCN(CC1)C(C)C)cccc2
Isomeric SMILES COc1ccc2c(c1CCCCN1CCN(CC1)C[C@H](c1ccc(cc1)F)N1CCN(CC1)C(C)C)cccc2
InChI InChI=1S/C34H47FN4O/c1-27(2)38-22-24-39(25-23-38)33(29-11-14-30(35)15-12-29)26-37-20-18-36(19-21-37)17-7-6-10-32-31-9-5-4-8-28(31)13-16-34(32)40-3/h4-5,8-9,11-16,27,33H,6-7,10,17-26H2,1-3H3/t33-/m1/s1
InChI Key SLGLZEJKMBCODK-MGBGTMOVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(1S)-1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
Synonyms Click here for help
MCL-0129 | TCMDC-134847
Database Links Click here for help
CAS Registry No. 768357-45-5 (source: Scifinder)
GtoPdb PubChem SID 135650570
PubChem CID 6918688
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