| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3828161
Max Phase: Preclinical
Molecular Formula: C18H16N8O3S
Molecular Weight: 424.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2ncc(CNc3ccc(S(=O)(=O)Nc4ccccn4)cc3)nc2c(=O)[nH]1
Standard InChI: InChI=1S/C18H16N8O3S/c19-18-24-16-15(17(27)25-18)23-12(10-22-16)9-21-11-4-6-13(7-5-11)30(28,29)26-14-3-1-2-8-20-14/h1-8,10,21H,9H2,(H,20,26)(H3,19,22,24,25,27)
Standard InChI Key: DAGXPWGTCZWJEH-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydropteroate synthase 77 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 424.45 | Molecular Weight (Monoisotopic): 424.1066 | AlogP: 1.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 168.64 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.23 | CX Basic pKa: 1.42 | CX LogP: 0.19 | CX LogD: -0.59 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.18 |
References
| 1. Zhao Y, Shadrick WR, Wallace MJ, Wu Y, Griffith EC, Qi J, Yun MK, White SW, Lee RE.. (2016) Pterin-sulfa conjugates as dihydropteroate synthase inhibitors and antibacterial agents., 26 (16): [PMID:27423480] [10.1016/j.bmcl.2016.07.006] |
Source
Source(1):