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ID: ALA4752253
Max Phase: Preclinical
Molecular Formula: C22H21N3O4
Molecular Weight: 391.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1ccc(-c2cc(C(=O)N[C@@H]3CCc4ccccc43)no2)cc1O
Standard InChI: InChI=1S/C22H21N3O4/c1-25(2)22(28)16-9-7-14(11-19(16)26)20-12-18(24-29-20)21(27)23-17-10-8-13-5-3-4-6-15(13)17/h3-7,9,11-12,17,26H,8,10H2,1-2H3,(H,23,27)/t17-/m1/s1
Standard InChI Key: IXWUILRSNIQHDM-QGZVFWFLSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
U2OS 164939 Activities
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Fibroblast 163371 Activities
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Protein ENL 186 Activities
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Protein AF-9 111 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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YEATS domain-containing protein 2 12 Activities
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YEATS domain-containing protein 4 12 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 |
|---|
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: 391.43 | Molecular Weight (Monoisotopic): 391.1532 | AlogP: 3.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.69 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.27 |
References
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (NanoBRET), [10.6019/CHEMBL5058541] |
| 3. EUbOPEN. (2022) ITC assay results for EUbOPEN Chemical Probe Library, [10.6019/CHEMBL5069381] |
| 4. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 5. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(2):