| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA26862
Max Phase: Preclinical
Molecular Formula: C8H15O7P
Molecular Weight: 254.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1(O)CCC(O)C(CP(=O)(O)O)C1
Standard InChI: InChI=1S/C8H15O7P/c9-6-1-2-8(12,7(10)11)3-5(6)4-16(13,14)15/h5-6,9,12H,1-4H2,(H,10,11)(H2,13,14,15)
Standard InChI Key: IKXCCCBFKRBBEO-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: 254.18 | Molecular Weight (Monoisotopic): 254.0555 | AlogP: -0.86 | #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: 1.80 | CX Basic pKa: | CX LogP: -2.25 | CX LogD: -7.88 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.41 | Np Likeness Score: 1.75 |
References
| 1. Montchamp J, Piehler L, Tolbert T, Front J. (1992) The basis for slowly reversible inhibition of dehydroquinate synthase: a case of mistaken identity?, 2 (11): [10.1016/S0960-894X(00)80510-7] |
Source
Source(1):