| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2098087
Max Phase: Preclinical
Molecular Formula: C20H23Cl3N2O2
Molecular Weight: 393.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): SB-461573-A | TCMDC-143061
Synonyms from Alternative Forms(2):
Canonical SMILES: CN(C)CCOc1ccc2c(c1)N(C(=O)Cc1ccc(Cl)c(Cl)c1)CC2.Cl
Standard InChI: InChI=1S/C20H22Cl2N2O2.ClH/c1-23(2)9-10-26-16-5-4-15-7-8-24(19(15)13-16)20(25)12-14-3-6-17(21)18(22)11-14;/h3-6,11,13H,7-10,12H2,1-2H3;1H
Standard InChI Key: ODNORBKLUGHLPS-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis BCG 1626 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 393.31 | Molecular Weight (Monoisotopic): 392.1058 | AlogP: 4.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.78 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 4.02 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -1.40 |
References
| 1. Ballell, L., Bates, R. H., Young, R. J., Alvarez-Gomez, D., Alvarez-Ruiz, E., Barroso, V., Blanco, D., Crespo, B., Escribano, J., Gonzalez, R., Lozano, S., Huss, S., Santos-Villarejo, A., Martin-Plaza, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuinan-Blanco, M., Lavandera, J. L., Perez-Herran, E., Gamo-Benito, F. J., Garcia-Bustos, J. F., Barros, D., Castro, J. P. and Cammack, N. GSK Tuberculosis Screening Data, [10.6019/CHEMBL2095176] |
Source
Source(1):