| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160830
Max Phase: Preclinical
Molecular Formula: C8H16N2O6
Molecular Weight: 236.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC(=O)N[C@@H]1OC(CO)C(O)C(O)C1O
Standard InChI: InChI=1S/C8H16N2O6/c9-1-4(12)10-8-7(15)6(14)5(13)3(2-11)16-8/h3,5-8,11,13-15H,1-2,9H2,(H,10,12)/t3?,5?,6?,7?,8-/m1/s1
Standard InChI Key: AVDOUEOFSCXBTB-CWWBUFHZSA-N
Associated Targets(Human)
Brain glycogen phosphorylase 474 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: 236.22 | Molecular Weight (Monoisotopic): 236.1008 | AlogP: -4.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 145.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 8.14 | CX LogP: -4.14 | CX LogD: -4.95 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.29 | Np Likeness Score: 1.29 |
References
| 1. Pan D, Liu J, Senese C, Hopfinger AJ, Tseng Y.. (2004) Characterization of a ligand-receptor binding event using receptor-dependent four-dimensional quantitative structure-activity relationship analysis., 47 (12): [PMID:15163189] [10.1021/jm030586a] |
Source
Source(1):