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ID: ALA250638
Max Phase: Preclinical
Molecular Formula: C15H18O4
Molecular Weight: 262.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=CC[C@H](C[C@@H](O)CCc2ccc(O)cc2)O1
Standard InChI: InChI=1S/C15H18O4/c16-12-7-4-11(5-8-12)6-9-13(17)10-14-2-1-3-15(18)19-14/h1,3-5,7-8,13-14,16-17H,2,6,9-10H2/t13-,14+/m0/s1
Standard InChI Key: ILSJICRXKSNXIV-UONOGXRCSA-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)
Rattus norvegicus (775804 Activities)
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Ca13 Carbonic anhydrase XIII (322 Activities)
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Cacna1c Voltage-gated L-type calcium channel alpha-1C subunit (1321 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: 262.30 | Molecular Weight (Monoisotopic): 262.1205 | AlogP: 1.95 | #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: 10.30 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: 2.36 |
References
| 1. Ouedraogo M, Carreyre H, Vandebrouck C, Bescond J, Raymond G, Guissou IP, Cognard C, Becq F, Potreau D, Cousson A, Marrot J, Coustard JM.. (2007) Structure elucidation of a dihydropyranone from Tapinanthus dodoneifolius., 70 (12): [PMID:18052322] [10.1021/np070355x] |
| 2. 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] |
| 3. IC50 data for the L-type calcium channel extracted from a set of literature articles, |
Source
Source(1):