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ID: ALA2042368
Max Phase: Preclinical
Molecular Formula: C17H15Br5O4
Molecular Weight: 682.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(Br)cc(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
Standard InChI: InChI=1S/C17H15Br5O4/c1-23-14-9(18)6-7(10(19)15(14)24-2)5-8-11(20)13(22)17(26-4)16(25-3)12(8)21/h6H,5H2,1-4H3
Standard InChI Key: RBBCOIXYLPMIEQ-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: 682.82 | Molecular Weight (Monoisotopic): 677.6887 | AlogP: 7.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.28 | CX LogD: 7.28 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.30 | Np Likeness Score: 0.58 |
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):