| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351152
Max Phase: Preclinical
Molecular Formula: C9H14N2O7
Molecular Weight: 262.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CNC(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C9H14N2O7/c12-2-3-5(14)6(15)7(16)9(18-3)8(17)10-1-4(13)11-9/h3,5-7,12,14-16H,1-2H2,(H,10,17)(H,11,13)/t3-,5+,6-,7-,9-/m0/s1
Standard InChI Key: BUENWPZCHAHNFK-UGPPFEIVSA-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: 262.22 | Molecular Weight (Monoisotopic): 262.0801 | AlogP: -4.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 148.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: -4.09 | CX LogD: -4.09 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.28 | Np Likeness Score: 2.05 |
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. Pastor M, Cruciani G, McLay I, Pickett S, Clementi S.. (2000) GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors., 43 (17): [PMID:10966742] [10.1021/jm000941m] |
| 3. 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] |
| 4. Gohlke H, Klebe G.. (2002) DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein., 45 (19): [PMID:12213058] [10.1021/jm020808p] |
| 5. So SS, Karplus M.. (1997) Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications., 40 (26): [PMID:9435905] [10.1021/jm970488n] |
Source
Source(1):