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ID: ALA4555782
Max Phase: Preclinical
Molecular Formula: C22H22N8O2
Molecular Weight: 430.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(CCNc3nc(NCc4ccc(=O)[nH]c4)c4nc[nH]c4n3)c[nH]c2c1
Standard InChI: InChI=1S/C22H22N8O2/c1-32-15-3-4-16-14(11-24-17(16)8-15)6-7-23-22-29-20(19-21(30-22)28-12-27-19)26-10-13-2-5-18(31)25-9-13/h2-5,8-9,11-12,24H,6-7,10H2,1H3,(H,25,31)(H3,23,26,27,28,29,30)
Standard InChI Key: FYNQORHKRPUAMT-UHFFFAOYSA-N
Associated Targets(Human)
Inositol hexakisphosphate kinase 1 80 Activities
Inositol hexakisphosphate kinase 2 79 Activities
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Inositol hexakisphosphate kinase 3 42 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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ALK tyrosine kinase receptor 7132 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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CaM kinase I alpha 1664 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK2/Cyclin A2 2260 Activities
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CDK6/cyclin D3 897 Activities
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CDK7/Cyclin H/MNAT1 693 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Casein kinase I gamma 1 2496 Activities
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Casein kinase II alpha (prime) 1587 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 5 1056 Activities
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Ephrin type-B receptor 4 3198 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Ribosomal protein S6 kinase alpha 4 2104 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C theta 3319 Activities
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cGMP-dependent protein kinase 1 beta 2814 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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Rho-associated protein kinase 1 4723 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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Mitogen-activated protein kinase kinase kinase 7 1167 Activities
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PI3K p110 beta/p85 alpha 919 Activities
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PI3-kinase p110-alpha/p85-alpha 2589 Activities
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CDK9/cyclin T1 2643 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 430.47 | Molecular Weight (Monoisotopic): 430.1866 | AlogP: 2.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 136.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: 6.61 | CX LogP: 1.37 | CX LogD: 1.35 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -0.62 |
References
| 1. Wormald MM, Ernst G, Wei H, Barrow JC.. (2019) Synthesis and characterization of novel isoform-selective IP6K1 inhibitors., 29 (19): [PMID:31445853] [10.1016/j.bmcl.2019.126628] |
Source
Source(1):