| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271592
Max Phase: Preclinical
Molecular Formula: C28H52ClN
Molecular Weight: 401.72
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@]3(C)CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C.Cl
Standard InChI: InChI=1S/C28H51N.ClH/c1-19(2)8-7-9-20(3)23-10-11-24-27(23,5)17-14-25-26(4)16-13-22(29)18-21(26)12-15-28(24,25)6;/h19-25H,7-18,29H2,1-6H3;1H/t20-,21+,22-,23-,24-,25-,26+,27-,28+;/m1./s1
Standard InChI Key: AZEMWXBIYCVUHQ-KYNRVSRZSA-N
Associated Targets(Human)
Phosphatidylinositol-3,4,5-trisphosphate 5-phosphatase 1 17 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 401.72 | Molecular Weight (Monoisotopic): 401.4022 | AlogP: 7.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.45 | CX LogP: 7.71 | CX LogD: 4.97 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: 2.12 |
References
| 1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356] |
Source
Source(1):