| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 17th, 2008 | 24 | Yes |
Popular Name: 4-Piperidinamine, 4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)- 4-Piperidinamine, 4-[(4-chloroph…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 885499-61-6 , [885499-61-6]
4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.13 | 7.97 | -51.16 | 4 | 5 | 1 | 72 | 342.854 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 7.15e-03 g/l | DrugBank-experimental |
| Target | Akt | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AKT1-2-E | RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3 | 0.50 | Binding ≤ 10μM |
| AKT2-2-E | Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6 | 0.48 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 660 | 0.36 | Binding ≤ 10μM |
| KS6B1-1-E | Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 120 | 0.40 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.29 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 660 | 0.36 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 660 | 0.36 | Binding ≤ 1μM |
| KS6B1_HUMAN | P23443 | Ribosomal Protein S6 Kinase 1, Human | 120 | 0.40 | Binding ≤ 1μM |
| AKT1_HUMAN | P31749 | Serine/threonine-protein Kinase AKT, Human | 0.66 | 0.54 | Binding ≤ 1μM |
| AKT2_HUMAN | P31751 | Serine/threonine-protein Kinase AKT2, Human | 6 | 0.48 | Binding ≤ 1μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 3000 | 0.32 | Binding ≤ 10μM |
| KS6B1_HUMAN | P23443 | Ribosomal Protein S6 Kinase 1, Human | 120 | 0.40 | Binding ≤ 10μM |
| AKT1_HUMAN | P31749 | Serine/threonine-protein Kinase AKT, Human | 0.66 | 0.54 | Binding ≤ 10μM |
| AKT2_HUMAN | P31751 | Serine/threonine-protein Kinase AKT2, Human | 6 | 0.48 | Binding ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 10000 | 0.29 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 1000 | 0.35 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Activation of BAD and translocation to mitochondria | |
| Activation of PKB | |
| AKT phosphorylates targets in the cytosol | |
| AKT phosphorylates targets in the nucleus | |
| AKT-mediated inactivation of FOXO1A | |
| APC truncation mutants have impaired AXIN binding | |
| AXIN missense mutants destabilize the destruction complex | |
| Beta-catenin phosphorylation cascade | |
| Butyrate Response Factor 1 (BRF1) destabilizes mRNA | |
| CD28 dependent PI3K/Akt signaling | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CRMPs in Sema3A signaling | |
| CTLA4 inhibitory signaling | |
| CYP2E1 reactions | |
| deactivation of the beta-catenin transactivating complex | |
| Degradation of beta-catenin by the destruction complex | |
| disassembly of the destruction complex and recruitment of AXIN to the membrane | |
| Downregulation of ERBB2:ERBB3 signaling | |
| eNOS activation | |
| Fatty acids | |
| G beta:gamma signalling through PI3Kgamma | |
| GPVI-mediated activation cascade | |
| Inhibition of TSC complex formation by PKB | |
| Integrin alphaIIb beta3 signaling | |
| KSRP destabilizes mRNA | |
| Miscellaneous substrates | |
| misspliced GSK3beta mutants stabilize beta-catenin | |
| Negative regulation of the PI3K/AKT network | |
| PDE3B signalling | |
| PIP3 activates AKT signaling | |
| Regulation of HSF1-mediated heat shock response | |
| S33 mutants of beta-catenin aren't phosphorylated | |
| S37 mutants of beta-catenin aren't phosphorylated | |
| S45 mutants of beta-catenin aren't phosphorylated | |
| S6K1 signalling | |
| S6K1-mediated signalling | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| T41 mutants of beta-catenin aren't phosphorylated | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| Translocation of GLUT4 to the plasma membrane | |
| truncations of AMER1 destabilize the destruction complex | |
| VEGFR2 mediated vascular permeability | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.