ID: ALA4594209
Chembl Id: CHEMBL4594209
PubChem CID: 155569609
Max Phase: Preclinical
Molecular Formula: C16H29N3O4S
Molecular Weight: 359.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N3CCN(C)CC3)[C@H](C1)O2
Standard InChI: InChI=1S/C16H29N3O4S/c1-12(2)11-24(21,22)19-9-13-8-14(15(10-19)23-13)16(20)18-6-4-17(3)5-7-18/h12-15H,4-11H2,1-3H3/t13-,14-,15-/m0/s1
Standard InChI Key: WJABGCVEGQSUKX-KKUMJFAQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 359.49 | Molecular Weight (Monoisotopic): 359.1879 | AlogP: -0.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.93 | CX LogP: -0.52 | CX LogD: -0.65 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.73 |
| 1. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
Source(1):
