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ID: ALA5200945
Max Phase: Preclinical
Molecular Formula: C24H21N5O4
Molecular Weight: 443.46
Associated Items:
Representations
Canonical SMILES: O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1
Standard InChI: InChI=1S/C24H21N5O4/c30-22-13-33-20-11-17(5-8-19(20)27-22)24(32)29(18-6-7-18)12-15-1-3-16(4-2-15)23(31)28-21-9-10-25-14-26-21/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,30)(H,25,26,28,31)
Standard InChI Key: KOZGEDUWAQFVAV-UHFFFAOYSA-N
Associated Targets(Human)
NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
CRBN Tclin Cereblon/Ikaros (139 Activities)
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CRBN Tclin Cereblon/Aiolos (164 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: Yes | 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: 443.46 | Molecular Weight (Monoisotopic): 443.1594 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.36 | CX Basic pKa: 2.18 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -1.82 |
References
| 1. Meng F, Xu C, Park KS, Kaniskan HÜ, Wang GG, Jin J.. (2022) Discovery of a First-in-Class Degrader for Nuclear Receptor Binding SET Domain Protein 2 (NSD2) and Ikaros/Aiolos., 65 (15.0): [PMID:35895319] [10.1021/acs.jmedchem.2c00807] |
| 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(2):