| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA576455
Max Phase: Preclinical
Molecular Formula: C15H14N6O3
Molecular Weight: 326.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2ncc(CCNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
Standard InChI: InChI=1S/C15H14N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,7,17H,5-6H2,(H,23,24)(H3,16,18,20,21,22)
Standard InChI Key: DTDQDDMTACYSOK-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: 326.32 | Molecular Weight (Monoisotopic): 326.1127 | AlogP: 0.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 146.88 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.82 | CX Basic pKa: 3.20 | CX LogP: 0.01 | CX LogD: -2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.49 |
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):