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ID: ALA5303527
Max Phase: Preclinical
Molecular Formula: C43H48N10O8
Molecular Weight: 832.92
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C43H48N10O8/c1-25-30-23-46-43(49-38(30)52(27-8-3-4-9-27)41(59)36(25)26(2)54)47-33-14-12-28(22-45-33)51-20-18-50(19-21-51)17-6-5-16-44-35(56)24-61-32-11-7-10-29-37(32)42(60)53(40(29)58)31-13-15-34(55)48-39(31)57/h7,10-12,14,22-23,27,31H,3-6,8-9,13,15-21,24H2,1-2H3,(H,44,56)(H,48,55,57)(H,45,46,47,49)
Standard InChI Key: KDMOCOWXLQOXEB-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
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: | 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: 832.92 | Molecular Weight (Monoisotopic): 832.3657 | AlogP: 3.05 | #Rotatable Bonds: 14 |
| Polar Surface Area: 218.13 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 8.01 | CX LogP: 2.31 | CX LogD: 1.61 |
| Aromatic Rings: 4 | Heavy Atoms: 61 | QED Weighted: 0.09 | Np Likeness Score: -1.06 |
References
| 1. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 2. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(1):