| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA158993
Max Phase: Preclinical
Molecular Formula: C14H14F3N5O3
Molecular Weight: 357.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c(N=O)c(NCCCOc2ccc(C(F)(F)F)cc2)n1
Standard InChI: InChI=1S/C14H14F3N5O3/c15-14(16,17)8-2-4-9(5-3-8)25-7-1-6-19-11-10(22-24)12(23)21-13(18)20-11/h2-5H,1,6-7H2,(H4,18,19,20,21,23)
Standard InChI Key: JQAKHIWDSZZVRL-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: 357.29 | Molecular Weight (Monoisotopic): 357.1049 | AlogP: 3.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 122.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.91 | CX Basic pKa: 2.83 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.08 |
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):