| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580389
Max Phase: Preclinical
Molecular Formula: C9H14N2
Molecular Weight: 150.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC1NCCn2cccc21
Standard InChI: InChI=1S/C9H14N2/c1-2-8-9-4-3-6-11(9)7-5-10-8/h3-4,6,8,10H,2,5,7H2,1H3
Standard InChI Key: KXOHPRHOYYETRK-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: 150.22 | Molecular Weight (Monoisotopic): 150.1157 | AlogP: 1.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.96 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 1.52 | CX LogD: 0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.64 | Np Likeness Score: -0.49 |
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):