| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864771
Max Phase: Preclinical
Molecular Formula: C13H11ClN4S2
Molecular Weight: 322.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(/N=c2\ssnc2Cl)n(Cc2ccccc2)n1
Standard InChI: InChI=1S/C13H11ClN4S2/c1-9-7-11(15-13-12(14)17-20-19-13)18(16-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b15-13-
Standard InChI Key: QSZJVAAACYYQRA-SQFISAMPSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
5637 (630 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DU-145 (51482 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PANC-1 (6144 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A-431 (6446 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Feline immunodeficiency virus (139 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: 322.85 | Molecular Weight (Monoisotopic): 322.0114 | AlogP: 3.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.34 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -1.63 |
References
| 1. Maffuid KA, Koyioni M, Torrice CD, Murphy WA, Mewada HK, Koutentis PA, Crona DJ, Asquith CRM.. (2021) Design and evaluation of 1,2,3-dithiazoles and fused 1,2,4-dithiazines as anti-cancer agents., 43 [PMID:33951490] [10.1016/j.bmcl.2021.128078] |
| 2. Laitinen T, Meili T, Koyioni M, Koutentis PA, Poso A, Hofmann-Lehmann R, Asquith CRM.. (2022) Synthesis and evaluation of 1,2,3-dithiazole inhibitors of the nucleocapsid protein of feline immunodeficiency virus (FIV) as a model for HIV infection., 68 [PMID:35653871] [10.1016/j.bmc.2022.116834] |
Source
Source(1):