ID: ALA4567434
Chembl Id: CHEMBL4567434
PubChem CID: 265856
Max Phase: Preclinical
Molecular Formula: C14H5Br2NO4
Molecular Weight: 411.00
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1C(=O)c2cc(Br)cc([N+](=O)[O-])c2-c2ccc(Br)cc21
Standard InChI: InChI=1S/C14H5Br2NO4/c15-6-1-2-8-9(3-6)13(18)14(19)10-4-7(16)5-11(12(8)10)17(20)21/h1-5H
Standard InChI Key: VNULIYCWVUMGMN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 411.00 | Molecular Weight (Monoisotopic): 408.8585 | AlogP: 4.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.40 | Np Likeness Score: -0.15 |
| 1. (2013) Chemical agents for the prevention of inhibition or tumor metastasis, |
Source(1):
