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ID: ALA2042371
Max Phase: Preclinical
Molecular Formula: C18H18Br4O5
Molecular Weight: 633.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2c(OC)c(Br)c(OC)c(Br)c2OC)c(Br)c(Br)c1OC
Standard InChI: InChI=1S/C18H18Br4O5/c1-23-10-7-8(11(19)12(20)17(10)26-4)6-9-15(24-2)13(21)18(27-5)14(22)16(9)25-3/h7H,6H2,1-5H3
Standard InChI Key: GEOLICWGMIJJFZ-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase IV 2163 Activities
Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase I 13240 Activities
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Carbonic anhydrase VI 993 Activities
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Molecule Features
| Natural Product: Yes | 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: 633.95 | Molecular Weight (Monoisotopic): 629.7888 | AlogP: 6.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.35 | CX LogD: 6.35 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: 0.56 |
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):