FR139317   Click here for help

GtoPdb Ligand ID: 998

Synonyms: FR 139317 | FR-139317
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 16
Topological polar surface area 145.66
Molecular weight 604.34
XLogP 1.43
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(CC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccn1)Cc1cn(c2c1cccc2)C)NC(=O)N1CCCCCC1)C
Isomeric SMILES CC(C[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccn1)Cc1cn(c2c1cccc2)C)NC(=O)N1CCCCCC1)C
InChI InChI=1S/C33H44N6O5/c1-22(2)18-26(37-33(44)39-16-10-4-5-11-17-39)30(40)35-27(19-23-21-38(3)29-14-7-6-13-25(23)29)31(41)36-28(32(42)43)20-24-12-8-9-15-34-24/h6-9,12-15,21-22,26-28H,4-5,10-11,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t26-,27+,28+/m0/s1
InChI Key LIOKMIQQPDDTNO-UPRLRBBYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid
Synonyms Click here for help
FR 139317 | FR-139317
Database Links Click here for help
BindingDB Ligand 50286804
CAS Registry No. 142375-60-8 (source: Scifinder)
ChEMBL Ligand CHEMBL352396
GtoPdb PubChem SID 135650284
PubChem CID 107810
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Tocris
FR 139317
Cat. No. 1210