| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA567987
Max Phase: Preclinical
Molecular Formula: C7H5N5O4
Molecular Weight: 223.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2[nH]c(=O)c(C(=O)O)nc2c(=O)[nH]1
Standard InChI: InChI=1S/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14)
Standard InChI Key: WFICTSPBINOLJT-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydropteroate synthase 77 Activities
Molecule Features
| Natural Product: Yes | 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: 223.15 | Molecular Weight (Monoisotopic): 223.0342 | AlogP: -1.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 154.82 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.92 | CX Basic pKa: 0.50 | CX LogP: -1.47 | CX LogD: -5.33 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.45 | Np Likeness Score: -0.19 |
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):