| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272265
Max Phase: Preclinical
Molecular Formula: C13H13Br2N5O2
Molecular Weight: 431.09
Associated Items:
Representations
Canonical SMILES: CCNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)c(Br)c32)N1
Standard InChI: InChI=1S/C13H13Br2N5O2/c1-2-16-13-19-8(12(22)20-13)5-3-4-17-11(21)9-6(5)7(14)10(15)18-9/h18H,2-4H2,1H3,(H,17,21)(H2,16,19,20,22)/b8-5-
Standard InChI Key: HPLUVJXDBWSYGQ-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: 431.09 | Molecular Weight (Monoisotopic): 428.9436 | AlogP: 1.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 98.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 5.24 | CX LogP: 0.18 | CX LogD: 0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: 1.08 |
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):