| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228663
Max Phase: Preclinical
Molecular Formula: C21H17Cl2N5O2S2
Molecular Weight: 506.44
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-c1cncnc1
Standard InChI: InChI=1S/C21H17Cl2N5O2S2/c1-10(2)31-20-17(12-4-5-14(22)15(23)6-12)26-21(32-20)28-18(19(29)30)16(11(3)27-28)13-7-24-9-25-8-13/h4-10H,1-3H3,(H,29,30)
Standard InChI Key: IRMDSVOXTWCHSR-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: 506.44 | Molecular Weight (Monoisotopic): 505.0201 | AlogP: 6.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.79 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 1.03 | CX LogP: 5.44 | CX LogD: 2.02 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.53 |
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):