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ID: ALA4642071
Max Phase: Preclinical
Molecular Formula: C62H90BrN12O12S+
Molecular Weight: 1307.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
Standard InChI: InChI=1S/C62H89BrN12O12S/c1-37(2)32-46(59(84)67-44(54(64)79)18-12-14-30-65-52(78)21-11-10-20-51-53-50(36-88-51)73-62(87)74-53)71-61(86)49(35-76)72-57(82)45(19-13-15-31-75(4,5)6)68-60(85)48(34-40-22-28-43(77)29-23-40)69-55(80)38(3)66-58(83)47(33-39-16-8-7-9-17-39)70-56(81)41-24-26-42(63)27-25-41/h7-9,16-17,22-29,37-38,44-51,53,76H,10-15,18-21,30-36H2,1-6H3,(H12-,64,65,66,67,68,69,70,71,72,73,74,77,78,79,80,81,82,83,84,85,86,87)/p+1/t38-,44-,45-,46-,47-,48-,49-,50-,51-,53-/m0/s1
Standard InChI Key: CNZPHXBNRWKJNJ-HUVPZRLJSA-O
Associated Targets(Human)
CDY1 Tchem Testis-specific chromodomain protein Y 1 (56 Activities)
CDYL2 Tchem Chromodomain Y-like protein 2 (104 Activities)
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CDYL Tchem Chromodomain Y-like protein (97 Activities)
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MORF4L1 Tbio Mortality factor 4-like protein 1 (1 Activities)
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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)
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CBX7 Tchem Chromobox protein homolog 7 (354 Activities)
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CBX8 Tchem Chromobox protein homolog 8 (73 Activities)
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1307.45 | Molecular Weight (Monoisotopic): 1305.5700 | 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):