| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA567424
Max Phase: Preclinical
Molecular Formula: C10H11N5O
Molecular Weight: 217.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2nc3c(nc2c(=O)[nH]1)CCCC3
Standard InChI: InChI=1S/C10H11N5O/c11-10-14-8-7(9(16)15-10)12-5-3-1-2-4-6(5)13-8/h1-4H2,(H3,11,13,14,15,16)
Standard InChI Key: SUBWAJSVGDLEOZ-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: 217.23 | Molecular Weight (Monoisotopic): 217.0964 | AlogP: 0.17 | #Rotatable Bonds: 0 |
| Polar Surface Area: 97.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.09 | CX Basic pKa: | CX LogP: 0.24 | CX LogD: 0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.66 | Np Likeness Score: -0.18 |
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):