ID: ALA4286829
Chembl Id: CHEMBL4286829
Cas Number: 22272-09-9
PubChem CID: 31108
Max Phase: Preclinical
Molecular Formula: C15H17ClN2O2
Molecular Weight: 292.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C15H17ClN2O2/c1-18(2)9-5-8-17-13-12(16)14(19)10-6-3-4-7-11(10)15(13)20/h3-4,6-7,17H,5,8-9H2,1-2H3
Standard InChI Key: FLTZGMPLSGEVAO-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 292.77 | Molecular Weight (Monoisotopic): 292.0979 | AlogP: 2.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.00 | CX LogP: 1.24 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.53 |
| 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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