| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084039
Max Phase: Preclinical
Molecular Formula: C20H21N5O4
Molecular Weight: 395.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3C2N(C)CCN3C)c1
Standard InChI: InChI=1S/C20H21N5O4/c1-22-9-10-23(2)19-18(22)21-17-8-7-14(25(27)28)12-16(17)20(26)24(19)13-5-4-6-15(11-13)29-3/h4-8,11-12,19H,9-10H2,1-3H3
Standard InChI Key: AGMHWXGTNSXNIW-UHFFFAOYSA-N
Associated Targets(non-human)
Vero 76 245 Activities
Venezuelan equine encephalitis virus 381 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Eastern equine encephalitis virus 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 395.42 | Molecular Weight (Monoisotopic): 395.1594 | AlogP: 2.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.32 | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -0.93 |
References
| 1. Ryan MC, Kim E, Cao X, Reichard W, Ogorek TJ, Das P, Jonsson CB, Baudry J, Chung D, Golden JE.. (2022) Piperazinobenzodiazepinones: New Encephalitic Alphavirus Inhibitors via Ring Expansion of 2-Dichloromethylquinazolinones., 13 (4.0): [PMID:35450382] [10.1021/acsmedchemlett.1c00539] |
Source
Source(1):