| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA566921
Max Phase: Preclinical
Molecular Formula: C10H9N3O2
Molecular Weight: 203.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncc(Oc2ccccc2)c(=O)[nH]1
Standard InChI: InChI=1S/C10H9N3O2/c11-10-12-6-8(9(14)13-10)15-7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)
Standard InChI Key: HSTJPDNRLDGHJI-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydropteroate synthase 77 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: 203.20 | Molecular Weight (Monoisotopic): 203.0695 | AlogP: 1.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.67 | CX Basic pKa: 0.79 | CX LogP: 0.77 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.77 | Np Likeness Score: -0.14 |
References
| 1. Hevener KE, Yun MK, Qi J, Kerr ID, Babaoglu K, Hurdle JG, Balakrishna K, White SW, Lee RE.. (2010) Structural studies of pterin-based inhibitors of dihydropteroate synthase., 53 (1): [PMID:19899766] [10.1021/jm900861d] |
Source
Source(1):