| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA351829
Max Phase: Preclinical
Molecular Formula: C15H18N6O4
Molecular Weight: 346.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c(N=O)c(NCCCCNc2ccc(C(=O)O)cc2)n1
Standard InChI: InChI=1S/C15H18N6O4/c16-15-19-12(11(21-25)13(22)20-15)18-8-2-1-7-17-10-5-3-9(4-6-10)14(23)24/h3-6,17H,1-2,7-8H2,(H,23,24)(H4,16,18,19,20,22)
Standard InChI Key: PUFJNKGTWMUHMS-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydropteroate synthase 129 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: 346.35 | Molecular Weight (Monoisotopic): 346.1390 | AlogP: 2.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 162.82 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.90 | CX Basic pKa: 3.52 | CX LogP: 2.16 | CX LogD: -0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -0.70 |
References
| 1. Lever OW, Bell LN, Hyman C, McGuire HM, Ferone R.. (1986) Inhibitors of dihydropteroate synthase: substituent effects in the side-chain aromatic ring of 6-[[3-(aryloxy)propyl]amino]-5-nitrosoisocytosines and synthesis and inhibitory potency of bridged 5-nitrosoisocytosine-p-aminobenzoic acid analogues., 29 (5): [PMID:3486292] [10.1021/jm00155a014] |
Source
Source(1):