| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1173785
Max Phase: Preclinical
Molecular Formula: C5H11O9P
Molecular Weight: 246.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
Standard InChI: InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4-/m0/s1
Standard InChI Key: HNECGPFIYSOYHF-HZLVTQRSSA-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: 246.11 | Molecular Weight (Monoisotopic): 246.0141 | AlogP: -2.74 | #Rotatable Bonds: 6 |
| 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: 1.48 | CX Basic pKa: | CX LogP: -2.90 | CX LogD: -9.51 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.27 | Np Likeness Score: 1.62 |
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):