ID: ALA90106
Chembl Id: CHEMBL90106
Cas Number: 80547-65-5
PubChem CID: 12928012
Max Phase: Preclinical
Molecular Formula: C8H7NO6
Molecular Weight: 213.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C8H7NO6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
Standard InChI Key: YJNZVXWSDLXUFD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 213.15 | Molecular Weight (Monoisotopic): 213.0273 | AlogP: 1.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.59 | CX Basic pKa: ┄ | CX LogP: 1.11 | CX LogD: -2.27 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.57 | Np Likeness Score: -0.02 |
| 1. Borchardt RT, Huber JA, Houston M.. (1982) Catechol O-methyltransferase. 10. 5-Substituted 3-hydroxy-4-methoxybenzoic acids (isovanillic acids) and 5-substituted 3-hydroxy-4-methoxybenzaldehydes (isovanillins) as potential inhibitors., 25 (3): [PMID:7069704] [10.1021/jm00345a012] |
| 2. Ames MM, Selassie CD, Woodson LC, Van Loon JA, Hansch C, Weinshilboum RM.. (1986) Thiopurine methyltransferase: structure-activity relationships for benzoic acid inhibitors and thiophenol substrates., 29 (3): [PMID:3950915] [10.1021/jm00153a009] |
Source(1):
