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ID: ALA2042369
Max Phase: Preclinical
Molecular Formula: C6H3Br3O2
Molecular Weight: 346.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(Br)cc(Br)c(Br)c1O
Standard InChI: InChI=1S/C6H3Br3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H
Standard InChI Key: IGIRETJJHMVFCS-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase VI 993 Activities
Carbonic anhydrase IV 2163 Activities
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Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase I 13240 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: 346.80 | Molecular Weight (Monoisotopic): 343.7683 | AlogP: 3.39 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.82 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.00 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.56 | Np Likeness Score: 1.19 |
References
| 1. Balaydın HT, Şentürk M, Göksu S, Menzek A.. (2012) Synthesis and carbonic anhydrase inhibitory properties of novel bromophenols and their derivatives including natural products: vidalol B., 54 [PMID:22687439] [10.1016/j.ejmech.2012.05.025] |
Source
Source(1):