M8891   Click here for help

GtoPdb Ligand ID: 12714

Synonyms: M-8891
Compound class: Synthetic organic
Comment: M8891 is an inhibitor of methionine aminopeptidase-2 (MetAP-2) [1]. It was developed for anti-tumour potential.
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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 5
Topological polar surface area 81.67
Molecular weight 385.36
XLogP 0.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC2=C(C=CN2)C=C1N3CC[C@](C(=O)NCC4=CC(=CC(=C4)F)F)(C3=O)O
Isomeric SMILES C1CN(C(=O)[C@]1(C(=O)NCC2=CC(=CC(=C2)F)F)O)C3=CC4=C(C=C3)NC=C4
InChI InChI=1S/C20H17F2N3O3/c21-14-7-12(8-15(22)10-14)11-24-18(26)20(28)4-6-25(19(20)27)16-1-2-17-13(9-16)3-5-23-17/h1-3,5,7-10,23,28H,4,6,11H2,(H,24,26)/t20-/m0/s1
InChI Key WVGGJQVCOTYFPV-FQEVSTJZSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Methionyl aminopeptidase 2 Hs Inhibitor Inhibition 7.3 pIC50 - 1
pIC50 7.3 (IC50 5.4x10-8 M) [1]
Description: Inhibition of recombinant human N-terminal His-tagged MetAP2