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T-10496
ID: ALA5307539
Chembl Id: CHEMBL5307539
Max Phase: Preclinical
Molecular Formula: C29H27BrClN3O5
Molecular Weight: 566.88
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1cccc(COc2ccc(Br)cc2CNCCO)c1.O=CO
Standard InChI: InChI=1S/C28H25BrClN3O3.CH2O2/c29-22-7-10-27(21(15-22)17-31-12-13-34)36-18-19-4-3-5-20(14-19)28(35)33-23-8-9-25(30)24(16-23)26-6-1-2-11-32-26;2-1-3/h1-11,14-16,31,34H,12-13,17-18H2,(H,33,35);1H,(H,2,3)
Standard InChI Key: YRIILVQBUCENRK-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
Fibroblast (163371 Activities)
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U2OS (164939 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 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: | 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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Calculated Properties
| Molecular Weight: 566.88 | Molecular Weight (Monoisotopic): 565.0768 | AlogP: 6.08 | #Rotatable Bonds: 10 |
| Polar Surface Area: 83.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.15 | CX LogP: 5.69 | CX LogD: 4.87 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: -1.43 |
References
| 1. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - Multiplex, [10.6019/CHEMBL5303300] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(1):