| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233210
Max Phase: Preclinical
Molecular Formula: C19H22N6O4S
Molecular Weight: 430.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2nc(SCC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C19H22N6O4S/c20-18-22-16-15(17(27)24-18)21-19(23-16)30-11-14(26)12-1-3-13(4-2-12)29-10-7-25-5-8-28-9-6-25/h1-4H,5-11H2,(H4,20,21,22,23,24,27)
Standard InChI Key: LNKZEIXXEYFJFQ-UHFFFAOYSA-N
Associated Targets(non-human)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 110 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: 430.49 | Molecular Weight (Monoisotopic): 430.1423 | AlogP: 0.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 139.22 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.61 | CX Basic pKa: 5.72 | CX LogP: 0.44 | CX LogD: 0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.51 |
References
| 1. Yun MK, Hoagland D, Kumar G, Waddell MB, Rock CO, Lee RE, White SW.. (2014) The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase., 22 (7): [PMID:24613625] [10.1016/j.bmc.2014.02.022] |
Source
Source(1):