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ID: ALA3961632
Max Phase: Preclinical
Molecular Formula: C15H12N4
Molecular Weight: 248.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2cc(N)nc3[nH]cc(C#N)c23)c1
Standard InChI: InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)
Standard InChI Key: KWTGXMXCSXFSJX-UHFFFAOYSA-N
Associated Targets(Human)
Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
Liver 3974 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Dual specificity protein kinase TTK 2978 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Protein kinase C mu 1904 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Protein kinase C nu 2315 Activities
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Serine/threonine-protein kinase TAO1 2019 Activities
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Serine/threonine-protein kinase TAO3 1005 Activities
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Adenosine A1 receptor 17603 Activities
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Adenosine A2a receptor 16305 Activities
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Adenosine A3 receptor 15931 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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TK6 138 Activities
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Associated Targets(non-human)
Liver 4264 Activities
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Mus musculus 284745 Activities
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Brain 4203 Activities
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Salmonella typhimurium 15756 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 248.29 | Molecular Weight (Monoisotopic): 248.1062 | AlogP: 2.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 3.70 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -0.69 |
References
| 1. (2016) Arylpyrrolopyridine derived compounds as LRRK2 inhibitors, |
| 2. Williamson DS, Smith GP, Acheson-Dossang P, Bedford ST, Chell V, Chen IJ, Daechsel JCA, Daniels Z, David L, Dokurno P, Hentzer M, Herzig MC, Hubbard RE, Moore JD, Murray JB, Newland S, Ray SC, Shaw T, Surgenor AE, Terry L, Thirstrup K, Wang Y, Christensen KV.. (2017) Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1)., 60 (21): [PMID:29023112] [10.1021/acs.jmedchem.7b01186] |
Source
Source(2):