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ID: ALA4460272
Max Phase: Preclinical
Molecular Formula: C20H23N5O3
Molecular Weight: 381.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc(N2CCOCC2)n1
Standard InChI: InChI=1S/C20H23N5O3/c1-5-21-17(25-7-11-27-12-8-25)13-14(1)19-18-16(23-24-19)2-6-22-20(18)28-15-3-9-26-10-4-15/h1-2,5-6,13,15H,3-4,7-12H2,(H,23,24)
Standard InChI Key: MQHXGJFBGIRZNL-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase TTK 2978 Activities
Maternal embryonic leucine zipper kinase 3491 Activities
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
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AMP-activated protein kinase, AMPK 12273 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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BR serine/threonine-protein kinase 2 1562 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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CaM kinase I alpha 1664 Activities
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CaM-kinase kinase beta 1281 Activities
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CDK2/Cyclin A2 2260 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Casein kinase I 67 Activities
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Casein kinase 2 358 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
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Ephrin type-B receptor 3 1881 Activities
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MAP kinase ERK1 4725 Activities
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MAP kinase ERK2 25055 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Insulin receptor-related protein 1535 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Phosphorylase kinase 51 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C zeta 2414 Activities
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Protein kinase C mu 1904 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Protein kinase N2 1991 Activities
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Rho-associated protein kinase 2 6206 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase YES 2781 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: 381.44 | Molecular Weight (Monoisotopic): 381.1801 | AlogP: 2.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: 4.95 | CX LogP: 1.78 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.23 |
References
| 1. Shore DGM, Sweeney ZK, Beresford A, Chan BK, Chen H, Drummond J, Gill A, Kleinheinz T, Liu X, Medhurst AD, McIver EG, Moffat JG, Zhu H, Estrada AA.. (2019) Discovery of potent azaindazole leucine-rich repeat kinase 2 (LRRK2) inhibitors possessing a key intramolecular hydrogen bond - Part 2., 29 (4): [PMID:30522953] [10.1016/j.bmcl.2018.10.017] |
| 2. Osborne J, Birchall K, Tsagris DJ, Lewis SJ, Smiljanic-Hurley E, Taylor DL, Levy A, Alessi DR, McIver EG.. (2019) Discovery of potent and selective 5-azaindazole inhibitors of leucine-rich repeat kinase 2 (LRRK2) - Part 1., 29 (4): [PMID:30554956] [10.1016/j.bmcl.2018.11.058] |
Source
Source(1):