| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276261
Max Phase: Preclinical
Molecular Formula: C17H13ClN2O3S
Molecular Weight: 360.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1Sc2nc3ccccc3n2C1(O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H13ClN2O3S/c18-11-7-5-10(6-8-11)17(23)14(9-15(21)22)24-16-19-12-3-1-2-4-13(12)20(16)17/h1-8,14,23H,9H2,(H,21,22)
Standard InChI Key: JMBHHZBJVMEEAP-UHFFFAOYSA-N
Associated Targets(non-human)
Lewis lung carcinoma cell line 1243 Activities
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: 360.82 | Molecular Weight (Monoisotopic): 360.0335 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.35 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.21 | CX Basic pKa: 3.56 | CX LogP: 3.73 | CX LogD: 1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.42 |
References
| 1. Bell SC, Wei PH.. (1976) Syntheses of heterocylic fused thiazole acetic acids. 2., 19 (4): [PMID:1263204] [10.1021/jm00226a016] |
Source
Source(1):