| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580574
Max Phase: Preclinical
Molecular Formula: C10H11NO
Molecular Weight: 161.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1ccc2c(CO)cccc21
Standard InChI: InChI=1S/C10H11NO/c1-11-6-5-9-8(7-12)3-2-4-10(9)11/h2-6,12H,7H2,1H3
Standard InChI Key: HRDMALIGWIPQLM-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: 161.20 | Molecular Weight (Monoisotopic): 161.0841 | AlogP: 1.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.16 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.68 | Np Likeness Score: -0.26 |
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):