| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5177698
Max Phase: Preclinical
Molecular Formula: C15H16N2O2S
Molecular Weight: 288.37
Associated Items:
Representations
Canonical SMILES: CNc1nc(C(=O)/C=C/c2ccc(OC)cc2)c(C)s1
Standard InChI: InChI=1S/C15H16N2O2S/c1-10-14(17-15(16-2)20-10)13(18)9-6-11-4-7-12(19-3)8-5-11/h4-9H,1-3H3,(H,16,17)/b9-6+
Standard InChI Key: UFLGJZHPDAVXQK-RMKNXTFCSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
A549 (127892 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 |
|---|
CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK3 Tchem Cyclin-dependent kinase 3 (565 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: | 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: 288.37 | Molecular Weight (Monoisotopic): 288.0932 | AlogP: 3.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.50 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.76 |
References
| 1. Wan Y, Long J, Gao H, Tang Z.. (2021) 2-Aminothiazole: A privileged scaffold for the discovery of anti-cancer agents., 210 [PMID:33148490] [10.1016/j.ejmech.2020.112953] |
Source
Source(1):