ID: ALA4289608
Chembl Id: CHEMBL4289608
Cas Number: 50827-57-1
PubChem CID: 321309
Max Phase: Preclinical
Molecular Formula: C8H8O4
Molecular Weight: 168.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1=CC(=O)C=C(CO)C1=O
Standard InChI: InChI=1S/C8H8O4/c1-12-7-3-6(10)2-5(4-9)8(7)11/h2-3,9H,4H2,1H3
Standard InChI Key: PXEBZHWTQGYVCO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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: 168.15 | Molecular Weight (Monoisotopic): 168.0423 | AlogP: -0.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.27 | CX LogD: -0.27 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.57 | Np Likeness Score: 2.76 |
| 1. Dallaston MA, Rajan S, Chekaiban J, Wibowo M, Cross M, Coster MJ, Davis RA, Hofmann A.. (2017) Dichloro-naphthoquinone as a non-classical inhibitor of the mycobacterial carbonic anhydrase Rv3588c., 8 (6): [PMID:30108843] [10.1039/C7MD00090A] |
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