| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5090302
Max Phase: Preclinical
Molecular Formula: C21H21N5O2
Molecular Weight: 375.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2C(=O)c3cc(C#N)ccc3N=C3C2N(C)CCN3C)cc1
Standard InChI: InChI=1S/C21H21N5O2/c1-24-10-11-25(2)20-19(24)23-18-9-4-14(13-22)12-17(18)21(27)26(20)15-5-7-16(28-3)8-6-15/h4-9,12,20H,10-11H2,1-3H3
Standard InChI Key: IOPKTCRSBALAKX-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 |
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Eastern equine encephalitis virus 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 375.43 | Molecular Weight (Monoisotopic): 375.1695 | AlogP: 2.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.70 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.81 | Np Likeness Score: -0.74 |
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):