| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1916342
Max Phase: Preclinical
Molecular Formula: C22H42N3O17P3S
Molecular Weight: 745.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H42N3O17P3S/c26-14(8-4-3-7-13-15-12(11-46-13)24-22(30)25-15)23-9-5-1-2-6-10-39-45(37,38)42-19-16(27)17(28)20(40-43(31,32)33)21(18(19)29)41-44(34,35)36/h12-13,15-21,27-29H,1-11H2,(H,23,26)(H,37,38)(H2,24,25,30)(H2,31,32,33)(H2,34,35,36)/t12-,13-,15-,16-,17+,18+,19-,20-,21-/m0/s1
Standard InChI Key: BQVUUMBKNRDWRD-RKXUFORYSA-N
Associated Targets(non-human)
Cyth3 Cytohesin-3 (5 Activities)
Plcd1 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (5 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 745.57 | Molecular Weight (Monoisotopic): 745.1448 | AlogP: -1.06 | #Rotatable Bonds: 19 |
| Polar Surface Area: 320.20 | Molecular Species: ACID | HBA: 13 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.63 | CX Basic pKa: 1.96 | CX LogP: -2.74 | CX LogD: -12.57 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.04 | Np Likeness Score: 0.43 |
References
| 1. Anraku K, Inoue T, Sugimoto K, Kudo K, Okamoto Y, Morii T, Mori Y, Otsuka M.. (2011) Design and synthesis of biotinylated inositol 1,3,4,5-tetrakisphosphate targeting Grp1 pleckstrin homology domain., 19 (22): [PMID:21996606] [10.1016/j.bmc.2011.09.035] |
Source
Source(1):