| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644607
Max Phase: Preclinical
Molecular Formula: C19H29N7O
Molecular Weight: 371.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(C2CCNCC2)cc(N2CCC3(CC2)N=C(N(C)C)NC3=O)n1
Standard InChI: InChI=1S/C19H29N7O/c1-13-21-15(14-4-8-20-9-5-14)12-16(22-13)26-10-6-19(7-11-26)17(27)23-18(24-19)25(2)3/h12,14,20H,4-11H2,1-3H3,(H,23,24,27)
Standard InChI Key: VDXVPLMDSIXISW-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 620 Activities
Genome polyprotein 385 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: 371.49 | Molecular Weight (Monoisotopic): 371.2434 | AlogP: 0.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.75 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 9.92 | CX LogP: 0.77 | CX LogD: -1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -0.83 |
References
| 1. Pach S, Sarter TM, Yousef R, Schaller D, Bergemann S, Arkona C, Rademann J, Nitsche C, Wolber G.. (2020) Catching a Moving Target: Comparative Modeling of Flaviviral NS2B-NS3 Reveals Small Molecule Zika Protease Inhibitors., 11 (4): [PMID:32292558] [10.1021/acsmedchemlett.9b00629] |
Source
Source(1):