| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233213
Max Phase: Preclinical
Molecular Formula: C15H15N5O2S
Molecular Weight: 329.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)C(C)Sc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
Standard InChI: InChI=1S/C15H15N5O2S/c1-7-3-5-9(6-4-7)11(21)8(2)23-15-17-10-12(19-15)18-14(16)20-13(10)22/h3-6,8H,1-2H3,(H4,16,17,18,19,20,22)
Standard InChI Key: DFYNNKDNLHAIHN-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: 329.39 | Molecular Weight (Monoisotopic): 329.0946 | AlogP: 1.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.58 | CX Basic pKa: 0.57 | CX LogP: 2.21 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -1.06 |
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):