ID: ALA1823280
Chembl Id: CHEMBL1823280
Cas Number: 1225046-93-4
PubChem CID: 53474006
Max Phase: Preclinical
Molecular Formula: C9H8FN3O
Molecular Weight: 193.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCc1cn(-c2ccc(F)cc2)nn1
Standard InChI: InChI=1S/C9H8FN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2
Standard InChI Key: MGZDZEAUCSREJN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 193.18 | Molecular Weight (Monoisotopic): 193.0651 | AlogP: 0.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.83 | CX Basic pKa: ┄ | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: -2.30 |
| 1. Boechat N, Ferreira VF, Ferreira SB, de Lourdes G Ferreira M, de C da Silva F, Bastos MM, Dos S Costa M, Lourenço MC, Pinto AC, Krettli AU, Aguiar AC, Teixeira BM, da Silva NV, Martins PR, Bezerra FA, Camilo AL, da Silva GP, Costa CC.. (2011) Novel 1,2,3-triazole derivatives for use against Mycobacterium tuberculosis H37Rv (ATCC 27294) strain., 54 (17): [PMID:21776985] [10.1021/jm2003624] |
| 2. Willis NJ, Mahy W, Sipthorp J, Zhao Y, Woodward HL, Atkinson BN, Bayle ED, Svensson F, Frew S, Jeganathan F, Monaghan A, Benvegnù S, Jolly S, Vecchia L, Ruza RR, Kjær S, Howell S, Snijders AP, Bictash M, Salinas PC, Vincent JP, Jones EY, Whiting P, Fish PV.. (2022) Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit., 65 (10.0): [PMID:35536179] [10.1021/acs.jmedchem.2c00162] |
Source(1):
