| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4229180
Max Phase: Preclinical
Molecular Formula: C25H23Cl2N3O3S2
Molecular Weight: 548.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C)cc1-c1c(C)nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c1C(=O)O
Standard InChI: InChI=1S/C25H23Cl2N3O3S2/c1-12(2)34-24-21(15-7-8-17(26)18(27)11-15)28-25(35-24)30-22(23(31)32)20(14(4)29-30)16-10-13(3)6-9-19(16)33-5/h6-12H,1-5H3,(H,31,32)
Standard InChI Key: IUQPURIMGKNDDY-UHFFFAOYSA-N
Associated Targets(Human)
BJAB 157 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: 548.52 | Molecular Weight (Monoisotopic): 547.0558 | AlogP: 7.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.36 | CX Basic pKa: 0.41 | CX LogP: 7.72 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -1.29 |
References
| 1. Cooper AB, Ciblat S, Shipps G, Levine J, Kostura M, Oza V, Constantineau-Forget L, Dery M, Grand-Maitre C, Bruneau-Latour N, Bellavance E, Patane M, Siddiqui A, Luther M.. (2017) 1-Thiazol-2-yl-N-3-methyl-1H-pyrozole-5-carboxylic acid derivatives as antitumor agents., 27 (18): [PMID:28844391] [10.1016/j.bmcl.2017.08.003] |
Source
Source(1):