ID: ALA3981961
Chembl Id: CHEMBL3981961
PubChem CID: 604192
Max Phase: Preclinical
Molecular Formula: C13H10O4
Molecular Weight: 230.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(CC(=O)O)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C13H10O4/c1-7-10(6-11(14)15)13(17)9-5-3-2-4-8(9)12(7)16/h2-5H,6H2,1H3,(H,14,15)
Standard InChI Key: VPKOPDWUJDQYLF-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: 230.22 | Molecular Weight (Monoisotopic): 230.0579 | AlogP: 1.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.66 | CX Basic pKa: ┄ | CX LogP: 1.41 | CX LogD: -1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: 0.81 |
| 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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