ID: ALA3261720
Chembl Id: CHEMBL3261720
PubChem CID: 71522082
Max Phase: Preclinical
Molecular Formula: C24H30O6
Molecular Weight: 414.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(O)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C
Standard InChI: InChI=1S/C24H30O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h10-13,25-27H,6-9H2,1-5H3
Standard InChI Key: HPZRMYXEESOBKU-UHFFFAOYSA-N
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| 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 |
| 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: 414.50 | Molecular Weight (Monoisotopic): 414.2042 | AlogP: 5.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.63 | CX Basic pKa: ┄ | CX LogP: 6.81 | CX LogD: 6.59 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: 1.40 |
| 1. Fei X, Jo M, Lee B, Han SB, Lee K, Jung JK, Seo SY, Kwak YS.. (2014) Synthesis of xanthone derivatives based on α-mangostin and their biological evaluation for anti-cancer agents., 24 (9): [PMID:24717154] [10.1016/j.bmcl.2014.03.047] |
| 2. Koh JJ, Lin S, Aung TT, Lim F, Zou H, Bai Y, Li J, Lin H, Pang LM, Koh WL, Salleh SM, Lakshminarayanan R, Zhou L, Qiu S, Pervushin K, Verma C, Tan DT, Cao D, Liu S, Beuerman RW.. (2015) Amino acid modified xanthone derivatives: novel, highly promising membrane-active antimicrobials for multidrug-resistant Gram-positive bacterial infections., 58 (2): [PMID:25474410] [10.1021/jm501285x] |
| 3. Koh JJ, Zou H, Lin S, Lin H, Soh RT, Lim FH, Koh WL, Li J, Lakshminarayanan R, Verma C, Tan DT, Cao D, Beuerman RW, Liu S.. (2016) Nonpeptidic Amphiphilic Xanthone Derivatives: Structure-Activity Relationship and Membrane-Targeting Properties., 59 (1): [PMID:26681070] [10.1021/acs.jmedchem.5b01500] |
| 4. Yang K, Nong K, Gu Q, Dong J, Wang J.. (2018) Discovery of N-hydroxy-3-alkoxybenzamides as direct acid sphingomyelinase inhibitors using a ligand-based pharmacophore model., 151 [PMID:29649738] [10.1016/j.ejmech.2018.03.065] |
| 5. Skácel J, Slusher BS, Tsukamoto T.. (2021) Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network., 64 (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664] |
| 6. Lu Y, Guan T, Wang S, Zhou C, Wang M, Wang X, Zhang K, Han X, Lin J, Tang Q, Wang C, Zhou W.. (2023) Novel xanthone antibacterials: Semi-synthesis, biological evaluation, and the action mechanisms., 83 [PMID:36940608] [10.1016/j.bmc.2023.117232] |
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