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SID24811167
ID: ALA1906448
Chembl Id: CHEMBL1906448
PubChem CID: 4073986
Max Phase: Preclinical
Molecular Formula: C15H16BrN3O
Molecular Weight: 334.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br
Standard InChI: InChI=1S/C15H16BrN3O/c1-9-12-10(20)8-15(2,3)14(16)13(12)19(18-9)11-6-4-5-7-17-11/h4-7,14H,8H2,1-3H3
Standard InChI Key: NSKDXALGDBAGSA-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-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: 334.22 | Molecular Weight (Monoisotopic): 333.0477 | AlogP: 3.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.40 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.75 |
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] |
