| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2088743
Max Phase: Preclinical
Molecular Formula: C8H6Br2N2O2
Molecular Weight: 321.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCCC(=O)c2c1[nH]c(Br)c2Br
Standard InChI: InChI=1S/C8H6Br2N2O2/c9-5-4-3(13)1-2-11-8(14)6(4)12-7(5)10/h12H,1-2H2,(H,11,14)
Standard InChI Key: WTCVOITUVXJFLR-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
LoVo 4724 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 2/cyclin A 2220 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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 |
|---|
Properties
| Molecular Weight: 321.96 | Molecular Weight (Monoisotopic): 319.8796 | AlogP: 1.86 | #Rotatable Bonds: 0 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: | CX LogP: 0.78 | CX LogD: 0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: 1.38 |
References
| 1. White AW, Carpenter N, Lottin JR, McClelland RA, Nicholson RI.. (2012) Synthesis and evaluation of novel anti-proliferative pyrroloazepinone and indoloazepinone oximes derived from the marine natural product hymenialdisine., 56 [PMID:22995819] [10.1016/j.ejmech.2012.08.022] |
Source
Source(1):