ID: ALA3277806
Chembl Id: CHEMBL3277806
PubChem CID: 90680039
Max Phase: Preclinical
Molecular Formula: C20H31O4P
Molecular Weight: 366.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O[C@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)O[C@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21
Standard InChI: InChI=1S/C20H31O4P/c21-25(22,23-19-9-11-7-17(19)15-5-1-3-13(11)15)24-20-10-12-8-18(20)16-6-2-4-14(12)16/h11-20H,1-10H2,(H,21,22)/t11-,12-,13-,14-,15-,16-,17+,18+,19+,20+/m1/s1
Standard InChI Key: GXWYRSCTDVINTI-CUTMMRLSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 366.44 | Molecular Weight (Monoisotopic): 366.1960 | AlogP: 4.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.87 | CX Basic pKa: ┄ | CX LogP: 3.93 | CX LogD: 1.56 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: 0.88 |
| 1. Inamoto Y, Aigami K, Kadono T, Nakayama H, takatsuki A, Tamura G.. (1977) Biological active polycycloalkanes. 4. Phosphoric esters of trimethylenenorbornyl alcohols., 20 (11): [PMID:915895] [10.1021/jm00221a003] |
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