| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1173784
Max Phase: Preclinical
Molecular Formula: C6H13O9P
Molecular Weight: 260.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
Standard InChI: InChI=1S/C6H13O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3-4,6-8,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,4-,6+/m1/s1
Standard InChI Key: LTHDIZOWAIGONP-KODRXGBYSA-N
Associated Targets(non-human)
6-phosphogluconate dehydrogenase, decarboxylating 8 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: 260.13 | Molecular Weight (Monoisotopic): 260.0297 | AlogP: -2.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 164.75 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.49 | CX Basic pKa: | CX LogP: -2.82 | CX LogD: -9.19 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.27 | Np Likeness Score: 1.47 |
References
| 1. Ruda GF, Campbell G, Alibu VP, Barrett MP, Brenk R, Gilbert IH.. (2010) Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase., 18 (14): [PMID:20598892] [10.1016/j.bmc.2010.05.077] |
Source
Source(1):