| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269350
Max Phase: Preclinical
Molecular Formula: C20H38Cl2N2O4
Molecular Weight: 368.52
Associated Items:
Representations
Canonical SMILES: CC[C@@H](COC(=O)C1CCC1)NCCN[C@@H](CC)COC(=O)C1CCC1.Cl.Cl
Standard InChI: InChI=1S/C20H36N2O4.2ClH/c1-3-17(13-25-19(23)15-7-5-8-15)21-11-12-22-18(4-2)14-26-20(24)16-9-6-10-16;;/h15-18,21-22H,3-14H2,1-2H3;2*1H/t17-,18-;;/m0../s1
Standard InChI Key: AZXYISVNYRXCOA-MPGISEFESA-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: 368.52 | Molecular Weight (Monoisotopic): 368.2675 | AlogP: 2.41 | #Rotatable Bonds: 13 |
| 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: 3.27 | CX LogD: 1.56 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -0.08 |
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):