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ID: ALA5085558
Max Phase: Preclinical
Molecular Formula: C19H17ClFN7O2S
Molecular Weight: 461.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
Standard InChI: InChI=1S/C19H17ClFN7O2S/c1-28(31(2,29)30)19-11(4-3-8-23-19)10-24-14-7-9-22-17(26-14)18-25-13-6-5-12(20)15(21)16(13)27-18/h3-9H,10H2,1-2H3,(H,25,27)(H,22,24,26)
Standard InChI Key: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase SRPK1 2359 Activities
Serine/threonine-protein kinase SRPK3 1445 Activities
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Serine/threonine-protein kinase SRPK2 719 Activities
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HEK-293T 167025 Activities
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U2OS 164939 Activities
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Fibroblast 163371 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Bromodomain-containing protein 4 13122 Activities
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Peregrin 2217 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Casein kinase I delta 4546 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: Yes | 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: 461.91 | Molecular Weight (Monoisotopic): 461.0837 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: 2.29 | CX LogP: 2.93 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.77 |
References
| 1. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (NanoBRET), [10.6019/CHEMBL5058541] |
| 2. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte), [10.6019/CHEMBL5058564] |
| 3. EUbOPEN. (2022) ITC assay results for EUbOPEN Chemical Probe Library, [10.6019/CHEMBL5069381] |
Source
Source(1):