ID: ALA4530672
Chembl Id: CHEMBL4530672
PubChem CID: 134433660
Max Phase: Preclinical
Molecular Formula: C18H11N3O3S
Molecular Weight: 349.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#Cc1c(-c2cccc(-c3cccc(C(=O)O)c3)c2)[nH]c(=S)[nH]c1=O
Standard InChI: InChI=1S/C18H11N3O3S/c19-9-14-15(20-18(25)21-16(14)22)12-5-1-3-10(7-12)11-4-2-6-13(8-11)17(23)24/h1-8H,(H,23,24)(H2,20,21,22,25)
Standard InChI Key: WACOUHFOTBOFER-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: 349.37 | Molecular Weight (Monoisotopic): 349.0521 | AlogP: 3.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.74 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.00 | CX Basic pKa: ┄ | CX LogP: 2.45 | CX LogD: -0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -0.93 |
| 1. (2018) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source(1):
