ID: ALA3920957
Chembl Id: CHEMBL3920957
PubChem CID: 10967232
Max Phase: Preclinical
Molecular Formula: C15H16O4
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(C)c(CC(=O)O)c(OC)c2ccccc12
Standard InChI: InChI=1S/C15H16O4/c1-9-12(8-13(16)17)15(19-3)11-7-5-4-6-10(11)14(9)18-2/h4-7H,8H2,1-3H3,(H,16,17)
Standard InChI Key: OSVWCEJPZZLXLT-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: 260.29 | Molecular Weight (Monoisotopic): 260.1049 | AlogP: 2.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.29 | CX Basic pKa: ┄ | CX LogP: 2.80 | CX LogD: -0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.92 | Np Likeness Score: 0.42 |
| 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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