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T-10497
ID: ALA5307134
Chembl Id: CHEMBL5307134
Max Phase: Preclinical
Molecular Formula: C27H27BrClFN2O7S
Molecular Weight: 611.92
Associated Items:
Names and Identifiers
Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c(COc3ccc(Br)cc3CN3CC[C@H](O)C3)c2)c(Cl)c1.O=CO
Standard InChI: InChI=1S/C26H25BrClFN2O5S.CH2O2/c1-37(34,35)21-4-5-22(23(28)12-21)26(33)30-19-3-6-24(29)17(11-19)15-36-25-7-2-18(27)10-16(25)13-31-9-8-20(32)14-31;2-1-3/h2-7,10-12,20,32H,8-9,13-15H2,1H3,(H,30,33);1H,(H,2,3)/t20-;/m0./s1
Standard InChI Key: RKGHYELMJYQTBU-BDQAORGHSA-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
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Calculated Properties
| Molecular Weight: 611.92 | Molecular Weight (Monoisotopic): 610.0340 | AlogP: 5.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 6.76 | CX LogP: 4.19 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -2.01 |
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):