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ID: ALA2391083
Max Phase: Preclinical
Molecular Formula: C15H18O4
Molecular Weight: 262.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C[C@H]2C[C@H](C[C@H](CCc3ccc(O)cc3)O2)O1
Standard InChI: InChI=1S/C15H18O4/c16-11-4-1-10(2-5-11)3-6-12-7-13-8-14(18-12)9-15(17)19-13/h1-2,4-5,12-14,16H,3,6-9H2/t12-,13-,14+/m0/s1
Standard InChI Key: IMYQAUYSYBBAGZ-MELADBBJSA-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: 262.30 | Molecular Weight (Monoisotopic): 262.1205 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.30 | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: 2.08 |
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):