| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4515081
Max Phase: Preclinical
Molecular Formula: C17H12Br2O3
Molecular Weight: 424.09
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1oc2ccccc2c1C(=O)c1ccc(Br)c(O)c1Br
Standard InChI: InChI=1S/C17H12Br2O3/c1-2-12-14(9-5-3-4-6-13(9)22-12)16(20)10-7-8-11(18)17(21)15(10)19/h3-8,21H,2H2,1H3
Standard InChI Key: YRKLGGCBKIKQIQ-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 12 799 Activities
Associated Targets(non-human)
Hepatocyte 1455 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 |
|---|
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: 424.09 | Molecular Weight (Monoisotopic): 421.9153 | AlogP: 5.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.16 | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: 0.22 |
References
| 1. Ohe T, Umezawa R, Kitagawara Y, Yasuda D, Takahashi K, Nakamura S, Abe A, Sekine S, Ito K, Okunushi K, Morio H, Furihata T, Anzai N, Mashino T.. (2018) Synthesis of novel benzbromarone derivatives designed to avoid metabolic activation., 28 (23-24): [PMID:30389287] [10.1016/j.bmcl.2018.10.023] |
Source
Source(1):