ID: ALA4458019
Chembl Id: CHEMBL4458019
PubChem CID: 134433751
Max Phase: Preclinical
Molecular Formula: C14H11N3O2S
Molecular Weight: 285.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1
Standard InChI: InChI=1S/C14H11N3O2S/c1-19-10-4-2-3-9(7-10)5-6-12-11(8-15)13(18)17-14(20)16-12/h2-7H,1H3,(H2,16,17,18,20)/b6-5+
Standard InChI Key: SHLQVLRMBLLDMG-AATRIKPKSA-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: 285.33 | Molecular Weight (Monoisotopic): 285.0572 | AlogP: 2.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.71 | CX Basic pKa: ┄ | CX LogP: 1.87 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.01 |
| 1. (2018) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source(1):
