ID: ALA4482944
Chembl Id: CHEMBL4482944
PubChem CID: 134433661
Max Phase: Preclinical
Molecular Formula: C13H9N3O3S
Molecular Weight: 287.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#Cc1c(/C=C/c2cccc(O)c2O)[nH]c(=S)[nH]c1=O
Standard InChI: InChI=1S/C13H9N3O3S/c14-6-8-9(15-13(20)16-12(8)19)5-4-7-2-1-3-10(17)11(7)18/h1-5,17-18H,(H2,15,16,19,20)/b5-4+
Standard InChI Key: BJGNKHYSJKADPQ-SNAWJCMRSA-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: 287.30 | Molecular Weight (Monoisotopic): 287.0365 | AlogP: 1.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 112.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.65 | CX Basic pKa: ┄ | CX LogP: 1.42 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: -0.48 |
| 1. (2018) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source(1):
