| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743117
Max Phase: Preclinical
Molecular Formula: C26H21FN4O2S
Molecular Weight: 472.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C1\SCC(=O)N1CCc1ccccc1)c1[nH]c2ccc(F)cc2c1-c1ccccc1
Standard InChI: InChI=1S/C26H21FN4O2S/c27-19-11-12-21-20(15-19)23(18-9-5-2-6-10-18)24(28-21)25(33)29-30-26-31(22(32)16-34-26)14-13-17-7-3-1-4-8-17/h1-12,15,28H,13-14,16H2,(H,29,33)/b30-26-
Standard InChI Key: OUKZAAUPKQBRCR-BXVZCJGGSA-N
Associated Targets(Human)
HeLa 62764 Activities
HEL 6614 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MT4 17854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
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 |
|---|
Mammalian orthoreovirus 1 1523 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 |
|---|
Punta Toro virus 1491 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vero 26788 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 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 |
|---|
Influenza A virus 11224 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 |
|---|
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 |
|---|
MDCK 10148 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: 472.55 | Molecular Weight (Monoisotopic): 472.1369 | AlogP: 4.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.46 | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.22 |
References
| 1. Cihan-Üstündağ G,Gürsoy E,Naesens L,Ulusoy-Güzeldemirci N,Çapan G. (2016) Synthesis and antiviral properties of novel indole-based thiosemicarbazides and 4-thiazolidinones., 24 (2.0): [PMID:26707844] [10.1016/j.bmc.2015.12.008] |
Source
Source(1):