| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3234442
Max Phase: Preclinical
Molecular Formula: C40H58N7O9+
Molecular Weight: 780.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(N)=O)C2CCCC2)cc1
Standard InChI: InChI=1S/C40H57N7O9/c1-25(42-38(53)31(23-26-13-7-6-8-14-26)44-36(51)28-18-20-29(21-19-28)40(55)56-5)35(50)46-33(27-15-9-10-16-27)39(54)43-30(17-11-12-22-47(2,3)4)37(52)45-32(24-48)34(41)49/h6-8,13-14,18-21,25,27,30-33,48H,9-12,15-17,22-24H2,1-5H3,(H6-,41,42,43,44,45,46,49,50,51,52,53,54)/p+1/t25-,30-,31-,32+,33-/m0/s1
Standard InChI Key: OBCOUQWKBGJPFI-UWFZMRQDSA-O
Associated Targets(Human)
CBX7 Tchem Chromobox protein homolog 7 (354 Activities)
CBX8 Tchem Chromobox protein homolog 8 (73 Activities)
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CBX4 Tchem E3 SUMO-protein ligase CBX4 (69 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 780.94 | Molecular Weight (Monoisotopic): 780.4291 | AlogP: 0.32 | #Rotatable Bonds: 21 |
| Polar Surface Area: 235.12 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.57 | CX Basic pKa: | CX LogP: -3.41 | CX LogD: -3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 56 | QED Weighted: 0.05 | Np Likeness Score: 0.03 |
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] |
Source
Source(1):