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ID: ALA5193786
Max Phase: Preclinical
Molecular Formula: C16H11Cl2FN4O2
Molecular Weight: 381.19
Associated Items:
Representations
Canonical SMILES: Cn1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1
Standard InChI: InChI=1S/C16H11Cl2FN4O2/c1-23-7-9(6-21-23)22-16(25)12-4-8(5-20-12)15(24)13-10(17)2-3-11(18)14(13)19/h2-7,20H,1H3,(H,22,25)
Standard InChI Key: LIEUQFMVFKJKHX-UHFFFAOYSA-N
Associated Targets(Human)
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
MAPK7 Tchem Mitogen-activated protein kinase 7 (929 Activities)
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MAPK13 Tchem MAP kinase p38 (1586 Activities)
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MAPK3 Tchem MAP kinase ERK1 (4725 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
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MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
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DCLK1 Tchem Serine/threonine-protein kinase DCLK1 (1025 Activities)
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LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)
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HEK293 (82097 Activities)
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A498 (42825 Activities)
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SJSA-1 (970 Activities)
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MDA-MB-231 (73002 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 381.19 | Molecular Weight (Monoisotopic): 380.0243 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.94 | CX Basic pKa: 1.39 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -2.05 |
References
| 1. Miller DC, Reuillon T, Molyneux L, Blackburn T, Cook SJ, Edwards N, Endicott JA, Golding BT, Griffin RJ, Hardcastle I, Harnor SJ, Heptinstall A, Lochhead P, Martin MP, Martin NC, Myers S, Newell DR, Noble RA, Phillips N, Rigoreau L, Thomas H, Tucker JA, Wang LZ, Waring MJ, Wong AC, Wedge SR, Noble MEM, Cano C.. (2022) Parallel Optimization of Potency and Pharmacokinetics Leading to the Discovery of a Pyrrole Carboxamide ERK5 Kinase Domain Inhibitor., 65 (9.0): [PMID:35468293] [10.1021/acs.jmedchem.1c01756] |
Source
Source(1):