| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA285952
Max Phase: Preclinical
Molecular Formula: C9H11O7P
Molecular Weight: 262.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(O)c(O)c(CCP(=O)(O)O)c1
Standard InChI: InChI=1S/C9H11O7P/c10-7-4-6(9(12)13)3-5(8(7)11)1-2-17(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H2,14,15,16)
Standard InChI Key: RPEHOQPIOJRIRA-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: 262.15 | Molecular Weight (Monoisotopic): 262.0242 | AlogP: 0.52 | #Rotatable Bonds: 4 |
| 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: 1.80 | CX Basic pKa: | CX LogP: -0.17 | CX LogD: -5.63 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.39 | Np Likeness Score: 0.96 |
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):