ID: ALA3277807
Chembl Id: CHEMBL3277807
PubChem CID: 90680040
Max Phase: Preclinical
Molecular Formula: C30H45O4P
Molecular Weight: 500.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(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)O[C@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21
Standard InChI: InChI=1S/C30H45O4P/c31-35(32-28-13-16-10-25(28)22-7-1-4-19(16)22,33-29-14-17-11-26(29)23-8-2-5-20(17)23)34-30-15-18-12-27(30)24-9-3-6-21(18)24/h16-30H,1-15H2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+/m1/s1
Standard InChI Key: LOLZORXPMIYZIN-HCRBENBKSA-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: 500.66 | Molecular Weight (Monoisotopic): 500.3055 | AlogP: 7.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.76 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: 0.53 |
| 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] |
Source(1):
