ID: ALA3912011
Chembl Id: CHEMBL3912011
PubChem CID: 611429
Max Phase: Preclinical
Molecular Formula: C15H14O4
Molecular Weight: 258.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CC1=C(C)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C15H14O4/c1-3-19-13(16)8-12-9(2)14(17)10-6-4-5-7-11(10)15(12)18/h4-7H,3,8H2,1-2H3
Standard InChI Key: PDAMUPUDMSEHJB-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: 258.27 | Molecular Weight (Monoisotopic): 258.0892 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.56 |
| 1. Vermeer C, van 't Hoofd C, Knapen MHJ, Xanthoulea S.. (2017) Synthesis of 2-methyl-1,4-naphthoquinones with higher gamma-glutamyl carboxylase activity than MK-4 both in vitro and in vivo., 27 (2): [PMID:27955810] [10.1016/j.bmcl.2016.11.073] |
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