| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2333982
Max Phase: Preclinical
Molecular Formula: C33H61NO10
Molecular Weight: 631.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)NC[C@H]1O[C@@H](OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C33H61NO10/c1-4-7-10-13-16-19-27(35)34-22-26-30(38)31(39)32(40)33(44-26)42-24-25(43-29(37)21-18-15-12-9-6-3)23-41-28(36)20-17-14-11-8-5-2/h25-26,30-33,38-40H,4-24H2,1-3H3,(H,34,35)/t25-,26-,30-,31+,32-,33-/m1/s1
Standard InChI Key: NTXWOWBDJDQNQO-CGFGWUEVSA-N
Associated Targets(Human)
Myelin transcription factor 1 62 Activities
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: 631.85 | Molecular Weight (Monoisotopic): 631.4295 | AlogP: 4.46 | #Rotatable Bonds: 26 |
| Polar Surface Area: 160.85 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.22 | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.08 | Np Likeness Score: 0.69 |
References
| 1. Rohe A, Göllner C, Wichapong K, Erdmann F, Al-Mazaideh GM, Sippl W, Schmidt M.. (2013) Evaluation of potential Myt1 kinase inhibitors by TR-FRET based binding assay., 61 [PMID:22770610] [10.1016/j.ejmech.2012.06.007] |
Source
Source(1):