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ID: ALA4524629
Max Phase: Preclinical
Molecular Formula: C13H17N3O
Molecular Weight: 231.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2ccnc(OC3CCCCC3)c12
Standard InChI: InChI=1S/C13H17N3O/c1-9-12-11(16-15-9)7-8-14-13(12)17-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,15,16)
Standard InChI Key: SZWNAVSPEUVUHU-UHFFFAOYSA-N
Associated Targets(Human)
Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
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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Maternal embryonic leucine zipper kinase 3491 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: 231.30 | Molecular Weight (Monoisotopic): 231.1372 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: 3.61 | CX LogP: 2.45 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -0.85 |
References
| 1. 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):