ID: ALA368024
Chembl Id: CHEMBL368024
PubChem CID: 2432963
Max Phase: Preclinical
Molecular Formula: C20H13NO6
Molecular Weight: 363.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc2ccccc2oc1=O
Standard InChI: InChI=1S/C20H13NO6/c22-17-13-6-2-3-7-14(13)18(23)21(17)9-10-26-19(24)15-11-12-5-1-4-8-16(12)27-20(15)25/h1-8,11H,9-10H2
Standard InChI Key: LRKDHUNEOQYOOG-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: 363.32 | Molecular Weight (Monoisotopic): 363.0743 | AlogP: 2.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.89 | Molecular Species: ┄ | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -0.76 |
| 1. Gobec S, Sova M, Kristan K, Rizner TL.. (2004) Cinnamic acid esters as potent inhibitors of fungal 17beta-hydroxysteroid dehydrogenase--a model enzyme of the short-chain dehydrogenase/reductase superfamily., 14 (15): [PMID:15225701] [10.1016/j.bmcl.2004.05.069] |
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