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ID: ALA4077018
Max Phase: Preclinical
Molecular Formula: C32H27FN6O2S
Molecular Weight: 578.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)c1
Standard InChI: InChI=1S/C32H27FN6O2S/c1-4-28(40)36-26-7-5-6-22(18-26)31(41)37-25-14-12-24(13-15-25)35-27-19-21(16-17-34-27)30-29(38-32(42-3)39(30)2)20-8-10-23(33)11-9-20/h4-19H,1H2,2-3H3,(H,34,35)(H,36,40)(H,37,41)
Standard InChI Key: SHSDJTLZMWMUMU-UHFFFAOYSA-N
Associated Targets(Human)
MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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Liver (3974 Activities)
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HEK-293T (167025 Activities)
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Fibroblast (163371 Activities)
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U2OS (164939 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 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
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Properties
| Molecular Weight: 578.67 | Molecular Weight (Monoisotopic): 578.1900 | AlogP: 7.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.57 | CX LogP: 7.04 | CX LogD: 7.03 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.13 | Np Likeness Score: -1.39 |
References
| 1. Muth F, El-Gokha A, Ansideri F, Eitel M, Döring E, Sievers-Engler A, Lange A, Boeckler FM, Lämmerhofer M, Koch P, Laufer SA.. (2017) Tri- and Tetrasubstituted Pyridinylimidazoles as Covalent Inhibitors of c-Jun N-Terminal Kinase 3., 60 (2): [PMID:27977190] [10.1021/acs.jmedchem.6b01180] |
| 2. Zhu Y, Shuai W, Zhao M, Pan X, Pei J, Wu Y, Bu F, Wang A, Ouyang L, Wang G.. (2022) Unraveling the Design and Discovery of c-Jun N-Terminal Kinase Inhibitors and Their Therapeutic Potential in Human Diseases., 65 (5.0): [PMID:35200035] [10.1021/acs.jmedchem.1c01947] |
| 3. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
| 4. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 5. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):