A-674563   Click here for help

GtoPdb Ligand ID: 5655

Synonyms: A 674563 | A674563
PDB Ligand
Compound class: Synthetic organic
Comment: A-674563 is an inhibitor of the protein kinase B family member, AKT1 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 76.82
Molecular weight 358.18
XLogP 4.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(Cc1ccccc1)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
Isomeric SMILES N[C@@H](Cc1ccccc1)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
InChI InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1
InChI Key BPNUQXPIQBZCMR-IBGZPJMESA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
AKT serine/threonine kinase 1 Primary target of this compound Hs Inhibitor Inhibition 7.1 pKd - 1
pKd 7.1 (Kd 7.6x10-8 M) [1]
large tumor suppressor kinase 2 Hs Inhibitor Inhibition 6.2 pKd - 1
pKd 6.2 (Kd 6.2x10-7 M) [1]
large tumor suppressor kinase 1 Hs Inhibitor Inhibition 6.0 pKd - 1
pKd 6.0 (Kd 1.1x10-6 M) [1]
AKT serine/threonine kinase 1 Primary target of this compound Hs Inhibitor Inhibition 8.0 pKi - 2
pKi 8.0 (Ki 1.1x10-8 M) [2]