Hu7691   Click here for help

GtoPdb Ligand ID: 12722

Synonyms: compound B5 [PMID: 34375113] | Hu-7691
Compound class: Synthetic organic
Comment: Hu7691 is an Akt (protein kinase B) inhibitor [1]. We show the parent compound, without the hydrochloride congener. Selectivity for Akt1 over Akt2 has reduced Akt2-mediated toxicity towards keratocinoicytes.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 56.73
Molecular weight 414.42
XLogP 1.22
No. Lipinski's rules broken 0
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Canonical SMILES CN1C(=CC=N1)C2=CC(=C(C=C2)C(=O)N[C@@H]3CNCC[C@H]3C4=CC=C(C(=C4)F)F)F
Isomeric SMILES FC1=C(C(N[C@@H]2CNCC[C@H]2C3=CC(F)=C(F)C=C3)=O)C=CC(C4=CC=NN4C)=C1
InChI InChI=1S/C22H21F3N4O/c1-29-21(7-9-27-29)14-2-4-16(18(24)11-14)22(30)28-20-12-26-8-6-15(20)13-3-5-17(23)19(25)10-13/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30)/t15-,20+/m0/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
AKT serine/threonine kinase 1 Hs Inhibitor Inhibition 8.4 pIC50 - 1
pIC50 8.4 (IC50 4x10-9 M) [1]
AKT serine/threonine kinase 2 Hs Inhibitor Inhibition 7.0 pIC50 - 1
pIC50 7.0 (IC50 9.75x10-8 M) [1]