| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4229245
Max Phase: Preclinical
Molecular Formula: C24H18Cl2F3N3O2S2
Molecular Weight: 572.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c(C(=O)O)c1-c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C24H18Cl2F3N3O2S2/c1-11(2)35-22-19(14-6-9-16(25)17(26)10-14)30-23(36-22)32-20(21(33)34)18(12(3)31-32)13-4-7-15(8-5-13)24(27,28)29/h4-11H,1-3H3,(H,33,34)
Standard InChI Key: WOYNMHCUEOKFQF-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: 572.46 | Molecular Weight (Monoisotopic): 571.0170 | AlogP: 8.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.38 | CX Basic pKa: 0.44 | CX LogP: 8.24 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -1.50 |
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):