| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267995
Max Phase: Preclinical
Molecular Formula: C13H11Br2N5O3
Molecular Weight: 445.07
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)c(Br)c32)N1
Standard InChI: InChI=1S/C13H11Br2N5O3/c1-4(21)17-13-19-8(12(23)20-13)5-2-3-16-11(22)9-6(5)7(14)10(15)18-9/h18H,2-3H2,1H3,(H,16,22)(H2,17,19,20,21,23)/b8-5-
Standard InChI Key: FXLYXLFCTRGBDR-YVMONPNESA-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: 445.07 | Molecular Weight (Monoisotopic): 442.9229 | AlogP: 1.01 | #Rotatable Bonds: 0 |
| Polar Surface Area: 115.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.11 | CX Basic pKa: | CX LogP: -0.52 | CX LogD: -0.52 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: 0.92 |
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):