The store will not work correctly when cookies are disabled.
ID: ALA4761036
Max Phase: Preclinical
Molecular Formula: C25H22N4O
Molecular Weight: 394.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C(/C(=O)c2ccc(-c3ccccc3)cc2)n2cncn2)cc1
Standard InChI: InChI=1S/C25H22N4O/c1-28(2)23-14-8-19(9-15-23)16-24(29-18-26-17-27-29)25(30)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-18H,1-2H3/b24-16-
Standard InChI Key: RRUXUJRPKPZKAT-JLPGSUDCSA-N
Associated Targets(non-human)
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: 394.48 | Molecular Weight (Monoisotopic): 394.1794 | AlogP: 4.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.50 | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -0.91 |
References
| 1. Stingaci E,Zveaghinteva M,Pogrebnoi S,Lupascu L,Valica V,Uncu L,Smetanscaia A,Drumea M,Petrou A,Ciric A,Glamoclija J,Sokovic M,Kravtsov V,Geronikaki A,Macaev F. (2020) New vinyl-1,2,4-triazole derivatives as antimicrobial agents: Synthesis, biological evaluation and molecular docking studies., 30 (17): [PMID:32738986] [10.1016/j.bmcl.2020.127368] |
