L-803,087   Click here for help

GtoPdb Ligand ID: 2082

Synonyms: L803087
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 135.59
Molecular weight 485.22
XLogP 3.62
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C(NC(=O)CCCc1c([nH]c2c1cc(F)cc2F)c1ccccc1)CCCN=C(N)N
Isomeric SMILES COC(=O)[C@@H](NC(=O)CCCc1c([nH]c2c1cc(F)cc2F)c1ccccc1)CCCN=C(N)N
InChI InChI=1S/C25H29F2N5O3/c1-35-24(34)20(10-6-12-30-25(28)29)31-21(33)11-5-9-17-18-13-16(26)14-19(27)23(18)32-22(17)15-7-3-2-4-8-15/h2-4,7-8,13-14,20,32H,5-6,9-12H2,1H3,(H,31,33)(H4,28,29,30)/t20-/m0/s1
InChI Key OPNMQSFIGUSHDH-FQEVSTJZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (2S)-5-(diaminomethylideneamino)-2-[4-(5,7-difluoro-2-phenyl-1H-indol-3-yl)butanoylamino]pentanoate
Synonyms Click here for help
L803087
Database Links Click here for help
ChEMBL Ligand CHEMBL1450103
GtoPdb PubChem SID 135650501
PubChem CID 5311374
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