| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4560356
Max Phase: Preclinical
Molecular Formula: C13H13FN4S
Molecular Weight: 276.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSC1(NC#N)NCCc2c1[nH]c1ccc(F)cc21
Standard InChI: InChI=1S/C13H13FN4S/c1-19-13(17-7-15)12-9(4-5-16-13)10-6-8(14)2-3-11(10)18-12/h2-3,6,16-18H,4-5H2,1H3
Standard InChI Key: TXDRKEAAHURGHQ-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: 276.34 | Molecular Weight (Monoisotopic): 276.0845 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.28 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: -0.36 |
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):