| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590917
Max Phase: Preclinical
Molecular Formula: C12H14N2
Molecular Weight: 186.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c3c(c2c1)CCNC3
Standard InChI: InChI=1S/C12H14N2/c1-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3
Standard InChI Key: LYHQPJGFWRVZED-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: 186.26 | Molecular Weight (Monoisotopic): 186.1157 | AlogP: 2.12 | #Rotatable Bonds: 0 |
| Polar Surface Area: 27.82 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 2.10 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.65 | 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):