| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA566922
Max Phase: Preclinical
Molecular Formula: C5H6N6
Molecular Weight: 150.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nnc(N)c2[nH]cnc12
Standard InChI: InChI=1S/C5H6N6/c6-4-2-3(9-1-8-2)5(7)11-10-4/h1H,(H2,6,10)(H2,7,11)(H,8,9)
Standard InChI Key: UMLCZSAOYUCVKU-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: 150.14 | Molecular Weight (Monoisotopic): 150.0654 | AlogP: -0.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 106.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.68 | CX Basic pKa: 5.71 | CX LogP: -1.41 | CX LogD: -1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 11 | QED Weighted: 0.47 | Np Likeness Score: -0.33 |
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):