| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5171744
Max Phase: Preclinical
Molecular Formula: C43H42N8O10
Molecular Weight: 830.86
Associated Items:
Representations
Canonical SMILES: CC(C)N(Cc1ccc(C(=O)Nc2ccc(OCCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)cc1)C(=O)c1ccc2c(c1)OCC(=O)N2
Standard InChI: InChI=1S/C43H42N8O10/c1-24(2)50(41(57)27-11-13-30-33(19-27)61-23-37(54)47-30)22-25-7-9-26(10-8-25)39(55)48-34-15-12-28(20-46-34)60-18-4-17-44-36(53)21-45-31-6-3-5-29-38(31)43(59)51(42(29)58)32-14-16-35(52)49-40(32)56/h3,5-13,15,19-20,24,32,45H,4,14,16-18,21-23H2,1-2H3,(H,44,53)(H,47,54)(H,46,48,55)(H,49,52,56)
Standard InChI Key: VTGRUIVPTAQSPY-UHFFFAOYSA-N
Associated Targets(Human)
NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
CRBN Tclin Cereblon/GSPT1 (159 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 830.86 | Molecular Weight (Monoisotopic): 830.3024 | AlogP: 3.11 | #Rotatable Bonds: 15 |
| Polar Surface Area: 234.54 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 3.17 | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 4 | Heavy Atoms: 61 | QED Weighted: 0.09 | Np Likeness Score: -1.32 |
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):