| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA161537
Max Phase: Preclinical
Molecular Formula: C17H22N6O4
Molecular Weight: 374.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(NCCCCNc2nc(N)nc(O)c2N=O)cc1
Standard InChI: InChI=1S/C17H22N6O4/c1-2-27-16(25)11-5-7-12(8-6-11)19-9-3-4-10-20-14-13(23-26)15(24)22-17(18)21-14/h5-8,19H,2-4,9-10H2,1H3,(H4,18,20,21,22,24)
Standard InChI Key: QGIRSNGJDGKOFV-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: 374.40 | Molecular Weight (Monoisotopic): 374.1703 | AlogP: 2.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 151.82 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.91 | CX Basic pKa: 3.65 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -0.77 |
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):