| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582919
Max Phase: Preclinical
Molecular Formula: C19H11F2N3O2S
Molecular Weight: 383.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1c(/C=C/c2ccccc2-c2cc(F)c(O)c(F)c2)[nH]c(=S)[nH]c1=O
Standard InChI: InChI=1S/C19H11F2N3O2S/c20-14-7-11(8-15(21)17(14)25)12-4-2-1-3-10(12)5-6-16-13(9-22)18(26)24-19(27)23-16/h1-8,25H,(H2,23,24,26,27)/b6-5+
Standard InChI Key: UYHBGJIBEAUFOZ-AATRIKPKSA-N
Associated Targets(Human)
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 133 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 383.38 | Molecular Weight (Monoisotopic): 383.0540 | AlogP: 4.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.11 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -0.80 |
References
| 1. (2018) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source
Source(1):