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ID: ALA4778548
Max Phase: Preclinical
Molecular Formula: C52H59F3N8O11S
Molecular Weight: 1061.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
Standard InChI: InChI=1S/C52H59F3N8O11S/c1-30-44(75-29-59-30)33-11-9-31(10-12-33)25-57-47(68)38-24-35(64)27-63(38)49(69)45(51(2,3)4)61-42(66)28-73-22-21-72-20-19-71-18-17-56-46(67)34-13-15-37(41(23-34)70-5)60-50-58-26-36(52(53,54)55)48(62-50)74-40-8-6-7-32-14-16-39(65)43(32)40/h6-13,15,23,26,29,35,38,45,64H,14,16-22,24-25,27-28H2,1-5H3,(H,56,67)(H,57,68)(H,61,66)(H,58,60,62)/t35-,38+,45-/m1/s1
Standard InChI Key: UVVQLQQNGHYTOL-JIVXZRRKSA-N
Associated Targets(Human)
CFPAC-1 (421 Activities)
A549 (127892 Activities)
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SNU-423 (156 Activities)
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Huh-7 (12904 Activities)
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HLE (117 Activities)
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HuCCT-1 (128 Activities)
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SNU-398 (481 Activities)
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SK-HEP1 (1155 Activities)
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HepG2 (196354 Activities)
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SNU-387 (161 Activities)
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PTK2 Tclin VHL/Focal adhesion kinase 1 (51 Activities)
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PDE6D Tclin Phosphodiesterase 6D (241 Activities)
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LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
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FES Tclin Tyrosine-protein kinase FES (2339 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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HEK-293T (167025 Activities)
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U2OS (164939 Activities)
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Fibroblast (163371 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: 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 |
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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: 1061.15 | Molecular Weight (Monoisotopic): 1060.3976 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Popow J,Arnhof H,Bader G,Berger H,Ciulli A,Covini D,Dank C,Gmaschitz T,Greb P,Karolyi-Özguer J,Koegl M,McConnell DB,Pearson M,Rieger M,Rinnenthal J,Roessler V,Schrenk A,Spina M,Steurer S,Trainor N,Traxler E,Wieshofer C,Zoephel A,Ettmayer P. (2019) Highly Selective PTK2 Proteolysis Targeting Chimeras to Probe Focal Adhesion Kinase Scaffolding Functions., 62 (5): [PMID:30739444] [10.1021/acs.jmedchem.8b01826] |
| 2. García Jiménez D, Rossi Sebastiano M, Vallaro M, Mileo V, Pizzirani D, Moretti E, Ermondi G, Caron G.. (2022) Designing Soluble PROTACs: Strategies and Preliminary Guidelines., 65 (19.0): [PMID:35469399] [10.1021/acs.jmedchem.2c00201] |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 4. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):