| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267868
Max Phase: Preclinical
Molecular Formula: C22H46Cl2N2O4
Molecular Weight: 400.60
Associated Items:
Representations
Canonical SMILES: CCC(CC)C(=O)OC[C@H](CC)NCCN[C@@H](CC)COC(=O)C(CC)CC.Cl.Cl
Standard InChI: InChI=1S/C22H44N2O4.2ClH/c1-7-17(8-2)21(25)27-15-19(11-5)23-13-14-24-20(12-6)16-28-22(26)18(9-3)10-4;;/h17-20,23-24H,7-16H2,1-6H3;2*1H/t19-,20-;;/m0../s1
Standard InChI Key: MTCDWLCAJGVIEO-TULUPMBKSA-N
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 400.60 | Molecular Weight (Monoisotopic): 400.3301 | AlogP: 3.68 | #Rotatable Bonds: 17 |
| Polar Surface Area: 76.66 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.08 | CX LogP: 5.09 | CX LogD: 3.38 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: 0.00 |
References
| 1. Larsen EM, Stephens DC, Clarke NH, Johnson RJ.. (2017) Ester-prodrugs of ethambutol control its antibacterial activity and provide rapid screening for mycobacterial hydrolase activity., 27 (19): [PMID:28882482] [10.1016/j.bmcl.2017.08.057] |
Source
Source(1):