| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA159048
Max Phase: Preclinical
Molecular Formula: C13H14N6O5
Molecular Weight: 334.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c(N=O)c(NCCCOc2ccc([N+](=O)[O-])cc2)n1
Standard InChI: InChI=1S/C13H14N6O5/c14-13-16-11(10(18-21)12(20)17-13)15-6-1-7-24-9-4-2-8(3-5-9)19(22)23/h2-5H,1,6-7H2,(H4,14,15,16,17,20)
Standard InChI Key: BNCPMPMXSHXOQK-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: 334.29 | Molecular Weight (Monoisotopic): 334.1026 | AlogP: 1.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 165.86 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.91 | CX Basic pKa: 2.83 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.28 | Np Likeness Score: -1.16 |
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):