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ID: ALA1733544
Max Phase: Preclinical
Molecular Formula: C20H24BrNO4
Molecular Weight: 422.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2
Standard InChI: InChI=1S/C20H24BrNO4/c1-25-16-5-3-2-4-15(16)22-17(23)11-26-18(24)19-7-13-6-14(8-19)10-20(21,9-13)12-19/h2-5,13-14H,6-12H2,1H3,(H,22,23)
Standard InChI Key: SAHPPZJDNUZVEW-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 N 1570 Activities
Chromobox protein homolog 1 92434 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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TAR DNA-binding protein 43 40113 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
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Properties
| Molecular Weight: 422.32 | Molecular Weight (Monoisotopic): 421.0889 | AlogP: 3.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -1.17 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):