| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574809
Max Phase: Preclinical
Molecular Formula: C14H16N4OS
Molecular Weight: 288.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c3c(c2c1)CCNC3(NC#N)SC
Standard InChI: InChI=1S/C14H16N4OS/c1-19-9-3-4-12-11(7-9)10-5-6-16-14(20-2,17-8-15)13(10)18-12/h3-4,7,16-18H,5-6H2,1-2H3
Standard InChI Key: AALIVZUOTBJNAV-UHFFFAOYSA-N
Associated Targets(non-human)
pyrC Dihydroorotase (41 Activities)
Molecule Features
| Natural Product: Yes | 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: 288.38 | Molecular Weight (Monoisotopic): 288.1045 | AlogP: 1.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.30 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: 0.09 |
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):