ID: ALA451044
Chembl Id: CHEMBL451044
Cas Number: 5259-01-8
PubChem CID: 174862
Max Phase: Preclinical
Molecular Formula: C19H32O2
Molecular Weight: 292.46
Molecule Type: Small molecule
Associated Items:
Synonyms: 5-Tridecyl Resorcinol | 6-Tridecylresorcylic Acid | Grevillol|5-Tridecylresorcinol|5-tridecylbenzene-1,3-diol|5259-01-8|5-tridecyl resorcinol|5-Tridecyl-1,2-benzenediol|CHEBI:5545|CHEMBL451044|1,3-Benzenediol, 5-tridecyl-|AC1L5BP0|Trifurcatol A1|Bilobol C13:0|5-n-tridecylresorcinol|Resorcinol, 5-tridecyl-|SCHEMBL2468227|DTXSID60200564|UXOGOSLLGMYCNL-UHFFFAOYSA-N|BDBM50259933|LMPK15030011|AKOS040734792|5-Tridecylresorcinol, analytical standard|Q27106804
Canonical SMILES: CCCCCCCCCCCCCc1cc(O)cc(O)c1
Standard InChI: InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3
Standard InChI Key: UXOGOSLLGMYCNL-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 292.46 | Molecular Weight (Monoisotopic): 292.2402 | AlogP: 5.95 | #Rotatable Bonds: 12 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.36 | CX Basic pKa: ┄ | CX LogP: 7.21 | CX LogD: 7.21 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: 0.62 |
| 1. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS.. (1998) Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba., 61 (7): [PMID:9677265] [10.1021/np970367q] |
| 2. Shoji N, Umeyama A, Takemoto T, Kobayashi M, Ohizumi Y.. (1984) Na+-K+-ATPase inhibitors from Lysimachia japonica., 47 (3): [PMID:6090589] [10.1021/np50033a023] |
| 3. Sisa M,Dvorakova M,Temml V,Jarosova V,Vanek T,Landa P. (2020) Synthesis, inhibitory activity and in silico docking of dual COX/5-LOX inhibitors with quinone and resorcinol core., 204 [PMID:32738413] [10.1016/j.ejmech.2020.112620] |
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