| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351147
Max Phase: Preclinical
Molecular Formula: C8H14BrNO6
Molecular Weight: 300.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CBr)N[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C8H14BrNO6/c9-1-4(12)10-8-7(15)6(14)5(13)3(2-11)16-8/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5+,6-,7-,8-/m0/s1
Standard InChI Key: FBDRYZFAXBPZEB-WEAIKQDOSA-N
Associated Targets(Human)
Muscle glycogen phosphorylase 197 Activities
Brain glycogen phosphorylase 474 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: 300.11 | Molecular Weight (Monoisotopic): 299.0004 | AlogP: -2.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.29 | CX Basic pKa: | CX LogP: -2.50 | CX LogD: -2.50 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.36 | Np Likeness Score: 1.26 |
References
| 1. Pastor M, Cruciani G, Clementi S.. (1997) Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships., 40 (10): [PMID:9154968] [10.1021/jm9608016] |
| 2. Venkatarangan P, Hopfinger AJ.. (1999) Prediction of ligand-receptor binding thermodynamics by free energy force field three-dimensional quantitative structure-activity relationship analysis: applications to a set of glucose analogue inhibitors of glycogen phosphorylase., 42 (12): [PMID:10377222] [10.1021/jm980515p] |
| 3. Zamora I, Oprea T, Cruciani G, Pastor M, Ungell AL.. (2003) Surface descriptors for protein-ligand affinity prediction., 46 (1): [PMID:12502357] [10.1021/jm011051p] |
| 4. Pastor M, Cruciani G, Watson KA.. (1997) A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure--activity relationship analysis., 40 (25): [PMID:9406599] [10.1021/jm970273d] |
Source
Source(1):