ID: ALA4290018
Chembl Id: CHEMBL4290018
PubChem CID: 145986853
Max Phase: Preclinical
Molecular Formula: C12H7NO4S
Molecular Weight: 261.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C2=C(C(=O)c3ccccc31)S(=O)(=O)C=CN2
Standard InChI: InChI=1S/C12H7NO4S/c14-10-7-3-1-2-4-8(7)11(15)12-9(10)13-5-6-18(12,16)17/h1-6,13H
Standard InChI Key: QRQGDOCWIIEALA-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 261.26 | Molecular Weight (Monoisotopic): 261.0096 | AlogP: 0.77 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 80.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.47 | CX LogD: -0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: 0.90 |
| 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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