| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572519
Max Phase: Preclinical
Molecular Formula: C16H20N2O2
Molecular Weight: 272.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c3c(c2c1)CCNC31CCOCC1
Standard InChI: InChI=1S/C16H20N2O2/c1-19-11-2-3-14-13(10-11)12-4-7-17-16(15(12)18-14)5-8-20-9-6-16/h2-3,10,17-18H,4-9H2,1H3
Standard InChI Key: UUFLQMQYZBBTKY-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: 272.35 | Molecular Weight (Monoisotopic): 272.1525 | AlogP: 2.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.28 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 1.32 | CX LogD: -0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: 0.10 |
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):