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T-10492
ID: ALA5307789
Chembl Id: CHEMBL5307789
Max Phase: Preclinical
Molecular Formula: C28H30BrClN2O7S
Molecular Weight: 607.95
Associated Items:
Names and Identifiers
Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)Nc2cccc(COc3ccc(Br)cc3CN[C@H]3CCC[C@@H]3O)c2)c(Cl)c1.O=CO
Standard InChI: InChI=1S/C27H28BrClN2O5S.CH2O2/c1-37(34,35)21-9-10-22(23(29)14-21)27(33)31-20-5-2-4-17(12-20)16-36-26-11-8-19(28)13-18(26)15-30-24-6-3-7-25(24)32;2-1-3/h2,4-5,8-14,24-25,30,32H,3,6-7,15-16H2,1H3,(H,31,33);1H,(H,2,3)/t24-,25-;/m0./s1
Standard InChI Key: VSHGRCUYDMIAHS-DKIIUIKKSA-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: 607.95 | Molecular Weight (Monoisotopic): 606.0591 | AlogP: 5.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 8.46 | CX LogP: 4.68 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -1.40 |
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):