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ID: ALA2040866
Max Phase: Preclinical
Molecular Formula: C27H27Br5O7
Molecular Weight: 863.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2c(OC)c(Br)c(OC)c(Cc3cc(OC)c(OC)c(Br)c3Br)c2OC)c(Br)c(Br)c1OC
Standard InChI: InChI=1S/C27H27Br5O7/c1-33-16-10-12(18(28)20(30)26(16)38-6)8-14-23(35-3)15(25(37-5)22(32)24(14)36-4)9-13-11-17(34-2)27(39-7)21(31)19(13)29/h10-11H,8-9H2,1-7H3
Standard InChI Key: SSGKSCGDZLLLIZ-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: 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: 863.03 | Molecular Weight (Monoisotopic): 857.7674 | AlogP: 8.74 | #Rotatable Bonds: 11 |
| Polar Surface Area: 64.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.90 | CX LogD: 8.90 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.19 | Np Likeness Score: 0.42 |
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):