| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4518370
Max Phase: Preclinical
Molecular Formula: C24H23N3O5
Molecular Weight: 433.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1O/C(=C\Cn2cc(CCO)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
Standard InChI: InChI=1S/C24H23N3O5/c28-14-12-20-15-27(26-25-20)13-11-21-22(30-16-18-7-3-1-4-8-18)23(24(29)32-21)31-17-19-9-5-2-6-10-19/h1-11,15,28H,12-14,16-17H2/b21-11-
Standard InChI Key: MSUJSTGCJYYZSH-NHDPSOOVSA-N
Associated Targets(Human)
HFF 3142 Activities
SW-620 52400 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CFPAC-1 421 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Sindbis virus 1599 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 |
|---|
Coxsackievirus B4 2249 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Human coronavirus 229E 235 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Human adenovirus 2 239 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 |
|---|
Human alphaherpesvirus 1 11089 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Human alphaherpesvirus 2 4932 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Influenza B virus 2113 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 |
|---|
Human alphaherpesvirus 3 4092 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytomegalovirus 1023 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: 433.46 | Molecular Weight (Monoisotopic): 433.1638 | AlogP: 2.90 | #Rotatable Bonds: 10 |
| Polar Surface Area: 95.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.50 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.28 |
References
| 1. Macan AM, Harej A, Cazin I, Klobučar M, Stepanić V, Pavelić K, Pavelić SK, Schols D, Snoeck R, Andrei G, Raić-Malić S.. (2019) Antitumor and antiviral activities of 4-substituted 1,2,3-triazolyl-2,3-dibenzyl-L-ascorbic acid derivatives., 184 [PMID:31586832] [10.1016/j.ejmech.2019.111739] |
Source
Source(1):