| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4278910
Max Phase: Preclinical
Molecular Formula: C15H16ClNO2
Molecular Weight: 277.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC1=C(Cl)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C15H16ClNO2/c1-9(2)7-8-17-13-12(16)14(18)10-5-3-4-6-11(10)15(13)19/h3-6,9,17H,7-8H2,1-2H3
Standard InChI Key: MSFVNXVDTMJAMH-UHFFFAOYSA-N
Associated Targets(non-human)
Uncharacterized protein Rv1284/MT1322 182 Activities
Carbonic anhydrase 65 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 277.75 | Molecular Weight (Monoisotopic): 277.0870 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.92 | Np Likeness Score: -0.15 |
References
| 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] |
Source
Source(1):