| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA567562
Max Phase: Preclinical
Molecular Formula: C9H8N4O4
Molecular Weight: 236.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2nc(C=O)c(=O)[nH]c2n(C)c1=O
Standard InChI: InChI=1S/C9H8N4O4/c1-12-6-5(8(16)13(2)9(12)17)10-4(3-14)7(15)11-6/h3H,1-2H3,(H,11,15)
Standard InChI Key: LVJCGSZYPTZSMO-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: 236.19 | Molecular Weight (Monoisotopic): 236.0546 | AlogP: -1.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 106.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.06 | CX Basic pKa: | CX LogP: -0.97 | CX LogD: -1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: -0.54 |
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):