| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3609457
Max Phase: Preclinical
Molecular Formula: C17H12ClN3S
Molecular Weight: 325.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cccc(-c2cn3c(-c4ccc(Cl)cc4)csc3n2)c1
Standard InChI: InChI=1S/C17H12ClN3S/c18-13-6-4-11(5-7-13)16-10-22-17-20-15(9-21(16)17)12-2-1-3-14(19)8-12/h1-10H,19H2
Standard InChI Key: FIYCGEGONNTUJN-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
L1210 27553 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FM3A 1296 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: 325.82 | Molecular Weight (Monoisotopic): 325.0440 | AlogP: 4.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.92 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.80 |
References
| 1. Romagnoli R, Baraldi PG, Prencipe F, Balzarini J, Liekens S, Estévez F.. (2015) Design, synthesis and antiproliferative activity of novel heterobivalent hybrids based on imidazo[2,1-b][1,3,4]thiadiazole and imidazo[2,1-b][1,3]thiazole scaffolds., 101 [PMID:26141911] [10.1016/j.ejmech.2015.06.042] |
Source
Source(1):