alpha-ketothiazole analogue 36   Click here for help

GtoPdb Ligand ID: 6549

Compound class: Synthetic organic
Comment: Factor 11 inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 8
Rotatable bonds 23
Topological polar surface area 277.05
Molecular weight 722.23
XLogP 0.68
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC(c1ccc(cc1)Br)C)NC(C(=O)NC(C(=O)NC(C(=O)c1nccs1)CCCN=C(N)N)C(C)C)CCCNC(=O)N
Isomeric SMILES O=C(N[C@@H](c1ccc(cc1)Br)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCN=C(N)N)C(C)C)CCCNC(=O)N
InChI InChI=1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)(H,40,42)(H4,31,32,35)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
InChI Key BGBJLVHKOHYLME-MNAPGUCWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-5-(carbamoylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
Database Links Click here for help
ChEMBL Ligand CHEMBL273653
GtoPdb PubChem SID 178103163
PubChem CID 16098914
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