| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5277152
Max Phase: Preclinical
Molecular Formula: C15H12BrN5O2
Molecular Weight: 374.20
Associated Items:
Representations
Canonical SMILES: NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(Br)cc4c32)N1
Standard InChI: InChI=1S/C15H12BrN5O2/c16-6-1-2-9-8(5-6)10-7(11-14(23)21-15(17)20-11)3-4-18-13(22)12(10)19-9/h1-2,5,19H,3-4H2,(H,18,22)(H3,17,20,21,23)/b11-7-
Standard InChI Key: WQQWVDYMAJEXGG-XFFZJAGNSA-N
Associated Targets(Human)
Cyclin-dependent kinase 1/cyclin B 899 Activities
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 374.20 | Molecular Weight (Monoisotopic): 373.0174 | AlogP: 1.22 | #Rotatable Bonds: 0 |
| Polar Surface Area: 112.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: 4.76 | CX LogP: 0.09 | CX LogD: 0.09 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: 0.64 |
References
| 1. Akunuri R, Vadakattu M, Bujji S, Veerareddy V, Madhavi YV, Nanduri S.. (2021) Fused-azepinones: Emerging scaffolds of medicinal importance., 220 [PMID:33901899] [10.1016/j.ejmech.2021.113445] |
Source
Source(1):