| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3219803
Max Phase: Preclinical
Molecular Formula: C9H9N5O4
Molecular Weight: 251.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)O)c1n[nH]c2nc(N)[nH]c(=O)c2c1=O
Standard InChI: InChI=1S/C9H9N5O4/c1-2(8(17)18)4-5(15)3-6(14-13-4)11-9(10)12-7(3)16/h2H,1H3,(H,17,18)(H4,10,11,12,14,15,16)
Standard InChI Key: GMTZUGVMBRNPHI-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydropteroate synthase 77 Activities
Bacillus anthracis 2936 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 251.20 | Molecular Weight (Monoisotopic): 251.0655 | AlogP: -1.22 | #Rotatable Bonds: 2 |
| 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: 0.57 | CX Basic pKa: | CX LogP: -0.54 | CX LogD: -5.11 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: -0.31 |
References
| 1. Zhou W, Scocchera EW, Wright DL, Anderson AC. (2013) Antifolates as effective antimicrobial agents: new generations of trimethoprim analogs, 4 (6): [10.1039/C3MD00104K] |
Source
Source(1):