ID: ALA342150
Chembl Id: CHEMBL342150
PubChem CID: 9970195
Max Phase: Preclinical
Molecular Formula: C11H9NO5S
Molecular Weight: 267.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1c(C)sc2c(O)cc(C(=O)O)nc12
Standard InChI: InChI=1S/C11H9NO5S/c1-4-7(11(16)17-2)8-9(18-4)6(13)3-5(12-8)10(14)15/h3H,1-2H3,(H,12,13)(H,14,15)
Standard InChI Key: SMNJDGDWHFJSQM-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: Small molecule | 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: 267.26 | Molecular Weight (Monoisotopic): 267.0201 | AlogP: 1.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 96.72 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.57 | CX Basic pKa: 3.83 | CX LogP: 2.41 | CX LogD: -0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -0.31 |
| 1. Jaen JC, Laborde E, Bucsh RA, Caprathe BW, Sorenson RJ, Fergus J, Spiegel K, Marks J, Dickerson MR, Davis RE.. (1995) Kynurenic acid derivatives inhibit the binding of nerve growth factor (NGF) to the low-affinity p75 NGF receptor., 38 (22): [PMID:7473570] [10.1021/jm00022a008] |
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