| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228776
Max Phase: Preclinical
Molecular Formula: C21H19Cl2N5O2S2
Molecular Weight: 508.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2cc(Cl)cc(Cl)c2)c(C(=O)O)nn1-c1nc(-c2cnn(C)c2)c(SC(C)C)s1
Standard InChI: InChI=1S/C21H19Cl2N5O2S2/c1-10(2)31-20-17(13-8-24-27(4)9-13)25-21(32-20)28-11(3)16(18(26-28)19(29)30)12-5-14(22)7-15(23)6-12/h5-10H,1-4H3,(H,29,30)
Standard InChI Key: YOHBTIMPXPGOGI-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: 508.46 | Molecular Weight (Monoisotopic): 507.0357 | AlogP: 6.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.83 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.12 | CX Basic pKa: 1.55 | CX LogP: 6.15 | CX LogD: 2.86 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.70 |
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):