ID: ALA3233204
Chembl Id: CHEMBL3233204
PubChem CID: 136610105
Max Phase: Preclinical
Molecular Formula: C13H11N5O3S
Molecular Weight: 317.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C13H11N5O3S/c14-12-16-10-9(11(21)18-12)15-13(17-10)22-5-8(20)6-1-3-7(19)4-2-6/h1-4,19H,5H2,(H4,14,15,16,17,18,21)
Standard InChI Key: IWHRHDASDWPNQU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 317.33 | Molecular Weight (Monoisotopic): 317.0583 | AlogP: 0.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 137.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.58 | CX Basic pKa: 0.57 | CX LogP: 0.82 | CX LogD: 0.05 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.41 | Np Likeness Score: -0.85 |
| 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] |
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