| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3234136
Max Phase: Preclinical
Molecular Formula: C32H54N7O7+
Molecular Weight: 648.83
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
Standard InChI: InChI=1S/C32H53N7O7/c1-20(2)17-25(32(46)36-24(15-11-12-16-39(5,6)7)30(44)38-27(19-40)28(33)42)37-29(43)21(3)34-31(45)26(35-22(4)41)18-23-13-9-8-10-14-23/h8-10,13-14,20-21,24-27,40H,11-12,15-19H2,1-7H3,(H6-,33,34,35,36,37,38,41,42,43,44,45,46)/p+1/t21-,24-,25-,26-,27-/m0/s1
Standard InChI Key: PWTPHMJTGGEKCZ-SJSXQSQASA-O
Associated Targets(Human)
CBX7 Tchem Chromobox protein homolog 7 (354 Activities)
CBX8 Tchem Chromobox protein homolog 8 (73 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CBX4 Tchem E3 SUMO-protein ligase CBX4 (69 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CBX1 Tbio Chromobox protein homolog 1 (92434 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: Protein | 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: 648.83 | Molecular Weight (Monoisotopic): 648.4079 | AlogP: -0.91 | #Rotatable Bonds: 20 |
| Polar Surface Area: 208.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.68 | CX Basic pKa: | CX LogP: -5.33 | CX LogD: -5.32 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.07 | Np Likeness Score: 0.18 |
References
| 1. Simhadri C, Daze KD, Douglas SF, Quon TT, Dev A, Gignac MC, Peng F, Heller M, Boulanger MJ, Wulff JE, Hof F.. (2014) Chromodomain antagonists that target the polycomb-group methyllysine reader protein chromobox homolog 7 (CBX7)., 57 (7): [PMID:24625057] [10.1021/jm401487x] |
| 2. Teske KA, Hadden MK.. (2017) Methyllysine binding domains: Structural insight and small molecule probe development., 136 [PMID:28478342] [10.1016/j.ejmech.2017.04.047] |
Source
Source(1):