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ID: ALA2391082
Max Phase: Preclinical
Molecular Formula: C15H16Br2O4
Molecular Weight: 420.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=CC[C@H](C[C@@H](O)CCc2cc(Br)c(O)cc2Br)O1
Standard InChI: InChI=1S/C15H16Br2O4/c16-12-8-14(19)13(17)6-9(12)4-5-10(18)7-11-2-1-3-15(20)21-11/h1,3,6,8,10-11,18-19H,2,4-5,7H2/t10-,11+/m0/s1
Standard InChI Key: WUSQLZFLWMEOCU-WDEREUQCSA-N
Associated Targets(Human)
CA14 Tclin Carbonic anhydrase XIV (1305 Activities)
CA12 Tclin Carbonic anhydrase XII (6231 Activities)
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CA9 Tclin Carbonic anhydrase IX (8255 Activities)
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CA7 Tclin Carbonic anhydrase VII (2318 Activities)
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CA6 Tclin Carbonic anhydrase VI (993 Activities)
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CA5B Tclin Carbonic anhydrase VB (957 Activities)
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CA5A Tclin Carbonic anhydrase VA (1168 Activities)
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CA4 Tclin Carbonic anhydrase IV (2163 Activities)
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CA3 Tclin Carbonic anhydrase III (753 Activities)
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CA2 Tclin Carbonic anhydrase II (17698 Activities)
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CA1 Tclin Carbonic anhydrase I (13240 Activities)
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Associated Targets(non-human)
Ca13 Carbonic anhydrase XIII (322 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
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Properties
| Molecular Weight: 420.10 | Molecular Weight (Monoisotopic): 417.9415 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 3.88 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: 2.14 |
References
| 1. Carreyre H, Coustard JM, Carré G, Vandebrouck C, Bescond J, Ouédraogo M, Marrot J, Vullo D, Supuran CT, Thibaudeau S.. (2013) Natural product hybrid and its superacid synthesized analogues: dodoneine and its derivatives show selective inhibition of carbonic anhydrase isoforms I, III, XIII and XIV., 21 (13): [PMID:23685174] [10.1016/j.bmc.2013.04.041] |
Source
Source(1):