ID: ALA3403661
Chembl Id: CHEMBL3403661
Cas Number: 443688-01-5
PubChem CID: 21604873
Max Phase: Preclinical
Molecular Formula: C13H12N2O4S
Molecular Weight: 292.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C2\NC(=S)NC2=O)ccc1OC(C)=O
Standard InChI: InChI=1S/C13H12N2O4S/c1-7(16)19-10-4-3-8(6-11(10)18-2)5-9-12(17)15-13(20)14-9/h3-6H,1-2H3,(H2,14,15,17,20)/b9-5-
Standard InChI Key: IQXKQUBTXQWMTF-UITAMQMPSA-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: 292.32 | Molecular Weight (Monoisotopic): 292.0518 | AlogP: 0.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.85 | CX Basic pKa: ┄ | CX LogP: 1.02 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.37 | Np Likeness Score: -0.29 |
| 1. Thorson MK, Van Wagoner RM, Harper MK, Ireland CM, Majtan T, Kraus JP, Barrios AM.. (2015) Marine natural products as inhibitors of cystathionine beta-synthase activity., 25 (5): [PMID:25666819] [10.1016/j.bmcl.2015.01.013] |
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