| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3409785
Max Phase: Preclinical
Molecular Formula: C26H36N2O8
Molecular Weight: 504.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCCCCCCCCCNC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
Standard InChI: InChI=1S/C26H36N2O8/c29-19-13-11-17(21(31)23(19)33)25(35)27-15-9-7-5-3-1-2-4-6-8-10-16-28-26(36)18-12-14-20(30)24(34)22(18)32/h11-14,29-34H,1-10,15-16H2,(H,27,35)(H,28,36)
Standard InChI Key: YHWYTWZBTFIIHA-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Human immunodeficiency virus 2 5592 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vaccinia virus 4609 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vesicular stomatitis virus 4460 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Coxsackievirus B4 2249 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Respiratory syncytial virus 3434 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Human respirovirus 3 1674 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Reovirus sp. 323 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sindbis virus 1599 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Influenza A virus H3N2 588 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Influenza A virus 11224 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Punta Toro virus 1491 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Feline coronavirus 624 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Felid alphaherpesvirus 1 460 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: 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: 504.58 | Molecular Weight (Monoisotopic): 504.2472 | AlogP: 3.98 | #Rotatable Bonds: 15 |
| Polar Surface Area: 179.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 5.54 | CX LogD: 5.38 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: 0.01 |
References
| 1. Rivero-Buceta E, Carrero P, Doyagüez EG, Madrona A, Quesada E, Camarasa MJ, Peréz-Pérez MJ, Leyssen P, Paeshuyse J, Balzarini J, Neyts J, San-Félix A.. (2015) Linear and branched alkyl-esters and amides of gallic acid and other (mono-, di- and tri-) hydroxy benzoyl derivatives as promising anti-HCV inhibitors., 92 [PMID:25617695] [10.1016/j.ejmech.2015.01.033] |
Source
Source(1):