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ID: ALA5306030
Max Phase: Preclinical
Molecular Formula: C41H51ClN8O8S
Molecular Weight: 851.43
Associated Items:
Representations
Canonical SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@@H]2CCCN(CCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)C2)ncc1Cl
Standard InChI: InChI=1S/C41H51ClN8O8S/c1-26(2)59(56,57)33-17-8-7-15-30(33)46-37-29(42)23-44-41(47-37)45-27-13-12-22-49(24-27)21-10-6-4-5-9-20-43-34(51)25-58-32-16-11-14-28-36(32)40(55)50(38(28)53)31-18-19-35(52)48(3)39(31)54/h7-8,11,14-17,23,26-27,31H,4-6,9-10,12-13,18-22,24-25H2,1-3H3,(H,43,51)(H2,44,45,46,47)/t27-,31?/m1/s1
Standard InChI Key: KJALCZZDMXPTHY-RCEYKGAOSA-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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Properties
| Molecular Weight: 851.43 | Molecular Weight (Monoisotopic): 850.3239 | AlogP: 4.82 | #Rotatable Bonds: 18 |
| Polar Surface Area: 200.31 | Molecular Species: BASE | HBA: 13 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 8.79 | CX LogP: 3.96 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 59 | QED Weighted: 0.12 | Np Likeness Score: -1.29 |
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):