| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228787
Max Phase: Preclinical
Molecular Formula: C25H20Cl2N4O3S2
Molecular Weight: 559.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C#N)cc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C(=O)O)c1
Standard InChI: InChI=1S/C25H20Cl2N4O3S2/c1-12(2)35-24-21(15-5-6-18(26)19(27)10-15)29-25(36-24)31-22(23(32)33)20(13(3)30-31)16-7-14(11-28)8-17(9-16)34-4/h5-10,12H,1-4H3,(H,32,33)
Standard InChI Key: XTXXRIMNXMIIEE-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: 559.50 | Molecular Weight (Monoisotopic): 558.0354 | AlogP: 7.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.03 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 0.44 | CX LogP: 7.06 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -1.52 |
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):