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ID: ALA1477195
Max Phase: Preclinical
Molecular Formula: C21H18BrO4P
Molecular Weight: 445.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1ccc(Br)cc1CP(=O)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H18BrO4P/c22-17-11-12-20(26-14-21(23)24)16(13-17)15-27(25,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13H,14-15H2,(H,23,24)
Standard InChI Key: LTYCMLBLOMVVTA-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
Geminin 128009 Activities
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Associated Targets(non-human)
Zinc aminopeptidase 902 Activities
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Plasmodium falciparum 966862 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: 445.25 | Molecular Weight (Monoisotopic): 444.0126 | AlogP: 4.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.93 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -0.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):