ID: ALA3922570
Chembl Id: CHEMBL3922570
Cas Number: 53772-33-1
PubChem CID: 292240
Max Phase: Preclinical
Molecular Formula: C13H13BrO2
Molecular Weight: 281.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(C)c(Br)c(OC)c2ccccc12
Standard InChI: InChI=1S/C13H13BrO2/c1-8-11(14)13(16-3)10-7-5-4-6-9(10)12(8)15-2/h4-7H,1-3H3
Standard InChI Key: PWXIIJPKDYZUBN-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: 281.15 | Molecular Weight (Monoisotopic): 280.0099 | AlogP: 3.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: 0.29 |
| 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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