| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4532317
Max Phase: Preclinical
Molecular Formula: C14H20N2O3S
Molecular Weight: 296.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCCC2)cc1
Standard InChI: InChI=1S/C14H20N2O3S/c1-3-20(18,19)15(2)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16/h6-9H,3-5,10-11H2,1-2H3
Standard InChI Key: OKTWLIQYCHYGIT-UHFFFAOYSA-N
Associated Targets(non-human)
pyrC Dihydroorotase (41 Activities)
Molecule Features
| 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 |
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: 296.39 | Molecular Weight (Monoisotopic): 296.1195 | AlogP: 1.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.78 | CX LogD: 0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.76 |
References
| 1. Rice AJ, Lei H, Santarsiero BD, Lee H, Johnson ME.. (2016) Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase)., 24 (19): [PMID:27499369] [10.1016/j.bmc.2016.07.055] |
Source
Source(1):