| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA215194
Max Phase: Preclinical
Molecular Formula: C14H15N3O5
Molecular Weight: 305.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19)
Standard InChI Key: IXWFTGMONIZBQL-UHFFFAOYSA-N
Associated Targets(non-human)
Riparian frogs (28 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 305.29 | Molecular Weight (Monoisotopic): 305.1012 | AlogP: 1.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.43 | CX Basic pKa: | CX LogP: 1.18 | CX LogD: 1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -1.28 |
References
| 1. Sujatha K, Shanmugam P, Perumal PT, Muralidharan D, Rajendran M.. (2006) Synthesis and cardiac effects of 3,4-dihydropyrimidin-2(1H)-one-5 carboxylates., 16 (18): [PMID:16824758] [10.1016/j.bmcl.2006.06.059] |
Source
Source(1):