| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4646516
Max Phase: Preclinical
Molecular Formula: C54H68N9O12S+
Molecular Weight: 1067.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
Standard InChI: InChI=1S/C54H67N9O12S/c1-30(2)24-41(52(72)60-40(14-10-11-23-63(4,5)6)50(70)62-43(29-64)48(55)68)61-49(69)31(3)57-51(71)42(25-32-12-8-7-9-13-32)59-46(67)21-22-56-54(76)58-33-15-18-36(39(26-33)53(73)74)47-37-19-16-34(65)27-44(37)75-45-28-35(66)17-20-38(45)47/h7-9,12-13,15-20,26-28,30-31,40-43,64H,10-11,14,21-25,29H2,1-6H3,(H10-,55,56,57,58,59,60,61,62,65,66,67,68,69,70,71,72,73,74,76)/p+1/t31-,40-,41-,42-,43-/m0/s1
Standard InChI Key: SLIIQFIECPRWSD-KPZWOUCOSA-O
Associated Targets(Human)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
CBX2 Tchem Chromobox protein homolog 2 (12 Activities)
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CBX4 Tchem E3 SUMO-protein ligase CBX4 (69 Activities)
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CBX6 Tchem Chromobox protein homolog 6 (20 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CBX7 Tchem Chromobox protein homolog 7 (354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 1067.26 | Molecular Weight (Monoisotopic): 1066.4703 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Milosevich N, McFarlane J, Gignac MC, Li J, Brown TM, Wilson CR, Devorkin L, Croft CS, Hof R, Paci I, Lum JJ, Hof F.. (2020) Pan-specific and partially selective dye-labeled peptidic inhibitors of the polycomb paralog proteins., 28 (1): [PMID:31753799] [10.1016/j.bmc.2019.115176] |
Source
Source(1):