TCS2314   

GtoPdb Ligand ID: 6590

Synonyms: TCS 2314 | TCS-2314
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 128.28
Molecular weight 522.25
XLogP 1.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1ccccc1C)Nc1ccc(cc1)CC(=O)N1CCOCC1C(=O)N1CCC(CC1)CC(=O)O
Isomeric SMILES O=C(Nc1ccccc1C)Nc1ccc(cc1)CC(=O)N1CCOC[C@H]1C(=O)N1CCC(CC1)CC(=O)O
InChI InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)/t24-/m0/s1
InChI Key ITXAAOWFOURIHK-DEOSSOPVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
Synonyms
TCS 2314 | TCS-2314
Database Links
CAS Registry No. 317353-73-4
ChEMBL Ligand CHEMBL389946
GtoPdb PubChem SID 178103203
PubChem CID 11226207
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Tocris
TCS 2314
Cat. No. 3900