ID: ALA3233206
Chembl Id: CHEMBL3233206
PubChem CID: 136610106
Max Phase: Preclinical
Molecular Formula: C14H10N6O2S
Molecular Weight: 326.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
Standard InChI: InChI=1S/C14H10N6O2S/c15-5-7-1-3-8(4-2-7)9(21)6-23-14-17-10-11(19-14)18-13(16)20-12(10)22/h1-4H,6H2,(H4,16,17,18,19,20,22)
Standard InChI Key: BUVXBPMTHRMSJE-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: 326.34 | Molecular Weight (Monoisotopic): 326.0586 | AlogP: 1.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 141.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.61 | CX Basic pKa: 0.57 | CX LogP: 0.98 | CX LogD: 0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -1.51 |
| 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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