| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233214
Max Phase: Preclinical
Molecular Formula: C12H8FN5O2S
Molecular Weight: 305.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2nc(SC(=O)c3ccc(F)cc3)[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C12H8FN5O2S/c13-6-3-1-5(2-4-6)10(20)21-12-15-7-8(17-12)16-11(14)18-9(7)19/h1-4H,(H4,14,15,16,17,18,19)
Standard InChI Key: LOCFAISPYNWRNZ-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: 305.29 | Molecular Weight (Monoisotopic): 305.0383 | AlogP: 1.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 117.52 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.72 | CX Basic pKa: | CX LogP: 1.86 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -1.02 |
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):