The store will not work correctly when cookies are disabled.
ID: ALA4777405
Max Phase: Preclinical
Molecular Formula: C14H14BrN3O
Molecular Weight: 320.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)C2Br
Standard InChI: InChI=1S/C14H14BrN3O/c1-8-7-10(19)12-9(2)17-18(14(12)13(8)15)11-5-3-4-6-16-11/h3-6,8,13H,7H2,1-2H3
Standard InChI Key: NNSABVCGYBNBQX-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 320.19 | Molecular Weight (Monoisotopic): 319.0320 | AlogP: 3.23 | #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: 1.41 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.91 |
References
| 1. 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] |
| 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] |
