| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA159046
Max Phase: Preclinical
Molecular Formula: C16H19N5O5
Molecular Weight: 361.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(OCCCNc2nc(N)nc(O)c2N=O)cc1
Standard InChI: InChI=1S/C16H19N5O5/c1-2-25-15(23)10-4-6-11(7-5-10)26-9-3-8-18-13-12(21-24)14(22)20-16(17)19-13/h4-7H,2-3,8-9H2,1H3,(H4,17,18,19,20,22)
Standard InChI Key: JPUBLPOEDCMKQP-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: 361.36 | Molecular Weight (Monoisotopic): 361.1386 | AlogP: 2.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.02 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.91 | CX Basic pKa: 2.83 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -0.80 |
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):