ID: ALA4449882
Chembl Id: CHEMBL4449882
PubChem CID: 155521181
Max Phase: Preclinical
Molecular Formula: C14H16N4OS
Molecular Weight: 288.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)C(C#N)CNc1cccc2nsnc12
Standard InChI: InChI=1S/C14H16N4OS/c1-14(2,3)13(19)9(7-15)8-16-10-5-4-6-11-12(10)18-20-17-11/h4-6,9,16H,8H2,1-3H3
Standard InChI Key: XWZGRLRGVWXFOD-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: Unknown | 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: 288.38 | Molecular Weight (Monoisotopic): 288.1045 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.49 | CX Basic pKa: 1.66 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.94 | Np Likeness Score: -1.54 |
| 1. (2016) Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, |
Source(1):
