| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3828532
Max Phase: Preclinical
Molecular Formula: C18H18N8O4S
Molecular Weight: 442.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1C
Standard InChI: InChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)
Standard InChI Key: JJZFSJXETRBCPR-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 442.46 | Molecular Weight (Monoisotopic): 442.1172 | AlogP: 1.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 181.78 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.80 | CX Basic pKa: 1.84 | CX LogP: -0.09 | CX LogD: -0.96 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -1.32 |
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):