ID: ALA460446
Chembl Id: CHEMBL460446
PubChem CID: 44559933
Max Phase: Preclinical
Molecular Formula: C26H53O11P
Molecular Weight: 572.67
Molecule Type: Small molecule
Associated Items:
Synonyms: 1-(9-Methylhexadecyl)Lysoplasmanylinositol | CHEMBL460446|1-(9-methylhexadecyl)lysoplasmanylinositol
Canonical SMILES: CCCCCCCC(C)CCCCCCCCOC[C@@H](O)COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C26H53O11P/c1-3-4-5-8-11-14-19(2)15-12-9-6-7-10-13-16-35-17-20(27)18-36-38(33,34)37-26-24(31)22(29)21(28)23(30)25(26)32/h19-32H,3-18H2,1-2H3,(H,33,34)/t19?,20-,21-,22-,23+,24+,25+,26-/m1/s1
Standard InChI Key: PPFDZWUHXPNCKF-RCGBBZEASA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 572.67 | Molecular Weight (Monoisotopic): 572.3325 | AlogP: 2.41 | #Rotatable Bonds: 22 |
| Polar Surface Area: 186.37 | Molecular Species: ACID | HBA: 10 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.83 | CX Basic pKa: ┄ | CX LogP: 2.74 | CX LogD: 0.36 |
| Aromatic Rings: ┄ | Heavy Atoms: 38 | QED Weighted: 0.07 | Np Likeness Score: 1.02 |
| 1. Matsunaga S, Nishimura S, Fusetani N.. (2001) Two new antimicrobial lysoplasmanylinositols from the marine sponge Theonella swinhoei., 64 (6): [PMID:11421754] [10.1021/np0100439] |
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