ID: ALA464577
Chembl Id: CHEMBL464577
Cas Number: 35162-01-7
PubChem CID: 11952901
Max Phase: Preclinical
Molecular Formula: C12H5Br5O2
Molecular Weight: 580.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br
Standard InChI: InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(18)4-7(15)10(16)11(12)17/h1-4,18H
Standard InChI Key: LNZHBUPVHNJGJG-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 580.69 | Molecular Weight (Monoisotopic): 575.6206 | AlogP: 7.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.71 | CX Basic pKa: | CX LogP: 7.01 | CX LogD: 6.26 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.39 | Np Likeness Score: 0.66 |
| 1. Fu X, Schmitz FJ, Govindan M, Abbas SA, Hanson KM, Horton PA, Crews P, Laney M, Schatzman RC.. (1995) Enzyme inhibitors: new and known polybrominated phenols and diphenyl ethers from four Indo-Pacific Dysidea sponges., 58 (9): [PMID:7494145] [10.1021/np50123a008] |
| 2. Calcul L, Chow R, Oliver AG, Tenney K, White KN, Wood AW, Fiorilla C, Crews P.. (2009) NMR strategy for unraveling structures of bioactive sponge-derived oxy-polyhalogenated diphenyl ethers., 72 (3): [PMID:19323567] [10.1021/np800737z] |
| 3. Sun S, Canning CB, Bhargava K, Sun X, Zhu W, Zhou N, Zhang Y, Zhou K.. (2015) Polybrominated diphenyl ethers with potent and broad spectrum antimicrobial activity from the marine sponge Dysidea., 25 (10): [PMID:25863431] [10.1016/j.bmcl.2015.03.057] |
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