J-104118   Click here for help

GtoPdb Ligand ID: 3070

Synonyms: J 104118
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 3
Rotatable bonds 12
Topological polar surface area 103.7
Molecular weight 545.12
XLogP 5.9
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES O=C(CC(C(=O)O)CC(=O)O)NC(C(c1ccc(c(c1)F)c1ccccc1)Cc1ccc(c(c1)Cl)Cl)C
Isomeric SMILES O=C(C[C@H](C(=O)O)CC(=O)O)N[C@H]([C@H](c1ccc(c(c1)F)c1ccccc1)Cc1ccc(c(c1)Cl)Cl)C
InChI InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t16-,20-,22+/m0/s1
InChI Key NBRLADMQSZWKGO-XUEUYAKLSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-({[(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]carbamoyl}methyl)butanedioic acid
Synonyms Click here for help
J 104118
Database Links Click here for help
CAS Registry No. 172277-82-6 (source: Scifinder)
ChEMBL Ligand CHEMBL61985
GtoPdb PubChem SID 135650440
PubChem CID 10460101
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