| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281822
Max Phase: Preclinical
Molecular Formula: C18H38Cl2N2O4
Molecular Weight: 344.50
Associated Items:
Representations
Canonical SMILES: CC[C@@H](COC(=O)C(C)C)NCCN[C@@H](CC)COC(=O)C(C)C.Cl.Cl
Standard InChI: InChI=1S/C18H36N2O4.2ClH/c1-7-15(11-23-17(21)13(3)4)19-9-10-20-16(8-2)12-24-18(22)14(5)6;;/h13-16,19-20H,7-12H2,1-6H3;2*1H/t15-,16-;;/m0../s1
Standard InChI Key: VRWRJSZNPNLNNV-SXBSVMRRSA-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: 344.50 | Molecular Weight (Monoisotopic): 344.2675 | AlogP: 2.12 | #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: 3.31 | CX LogD: 1.60 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: 0.19 |
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):