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SID89855274
ID: ALA1708376
Chembl Id: CHEMBL1708376
PubChem CID: 44825762
Max Phase: Preclinical
Molecular Formula: C13H14BrN3OS
Molecular Weight: 340.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nn(-c2nccs2)c2c1C(=O)CC(C)(C)C2Br
Standard InChI: InChI=1S/C13H14BrN3OS/c1-7-9-8(18)6-13(2,3)11(14)10(9)17(16-7)12-15-4-5-19-12/h4-5,11H,6H2,1-3H3
Standard InChI Key: KSDTZAWGXZOFIW-UHFFFAOYSA-N
Associated Targets(Human)
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 |
|---|
Calculated Properties
| Molecular Weight: 340.25 | Molecular Weight (Monoisotopic): 339.0041 | AlogP: 3.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.61 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
| 2. Lee JC,Hong KH,Becker A,Tash JS,Schönbrunn E,Georg GI. (2021) Tetrahydroindazole inhibitors of CDK2/cyclin complexes., 214 [PMID:33550184] [10.1016/j.ejmech.2021.113232] |
