| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5193618
Max Phase: Preclinical
Molecular Formula: C44H42N8O10
Molecular Weight: 842.87
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(NCC(=O)NCCCOc4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)nc4)c3C2=O)C1=O
Standard InChI: InChI=1S/C44H42N8O10/c1-50-38(55)17-15-33(43(50)59)52-42(58)30-4-2-5-32(39(30)44(52)60)46-22-36(53)45-18-3-19-61-29-13-16-35(47-21-29)49-40(56)26-8-6-25(7-9-26)23-51(28-11-12-28)41(57)27-10-14-31-34(20-27)62-24-37(54)48-31/h2,4-10,13-14,16,20-21,28,33,46H,3,11-12,15,17-19,22-24H2,1H3,(H,45,53)(H,48,54)(H,47,49,56)
Standard InChI Key: KIWZYPNBTSXEET-UHFFFAOYSA-N
Associated Targets(Human)
NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
CRBN Tclin Cereblon/GSPT1 (159 Activities)
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CRBN Tclin Cereblon/Ikaros (139 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CRBN Tclin Cereblon/Aiolos (164 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 842.87 | Molecular Weight (Monoisotopic): 842.3024 | AlogP: 3.21 | #Rotatable Bonds: 15 |
| Polar Surface Area: 225.75 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 3.17 | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 4 | Heavy Atoms: 62 | QED Weighted: 0.10 | Np Likeness Score: -1.42 |
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] |
Source
Source(1):