| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA289281
Max Phase: Preclinical
Molecular Formula: C8H9O7P
Molecular Weight: 248.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(O)c(O)c(CP(=O)(O)O)c1
Standard InChI: InChI=1S/C8H9O7P/c9-6-2-4(8(11)12)1-5(7(6)10)3-16(13,14)15/h1-2,9-10H,3H2,(H,11,12)(H2,13,14,15)
Standard InChI Key: FBADBTVHLVCADM-UHFFFAOYSA-N
Associated Targets(non-human)
aroB 3-dehydroquinate synthase (25 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: 248.13 | Molecular Weight (Monoisotopic): 248.0086 | AlogP: 0.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 135.29 | Molecular Species: ACID | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.73 | CX Basic pKa: | CX LogP: -0.44 | CX LogD: -5.91 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.39 | Np Likeness Score: 0.84 |
References
| 1. Chandran SS, Frost JW.. (2001) Aromatic inhibitors of dehydroquinate synthase: synthesis, evaluation and implications for gallic acid biosynthesis., 11 (12): [PMID:11412967] [10.1016/s0960-894x(01)00065-8] |
Source
Source(1):