| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA319859
Max Phase: Preclinical
Molecular Formula: C16H12BrNO
Molecular Weight: 314.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C/c2ccc(Br)cc2)c2ccccc21
Standard InChI: InChI=1S/C16H12BrNO/c1-18-15-5-3-2-4-13(15)14(16(18)19)10-11-6-8-12(17)9-7-11/h2-10H,1H3/b14-10+
Standard InChI Key: NQKLYDSSGXCLDH-GXDHUFHOSA-N
Associated Targets(non-human)
Vascular endothelial growth factor receptor 2 134 Activities
Molecule Features
| Natural Product: No | 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: 314.18 | Molecular Weight (Monoisotopic): 313.0102 | AlogP: 3.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.75 |
References
| 1. Vieth M, Cummins DJ.. (2000) DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors., 43 (16): [PMID:10956210] [10.1021/jm990609e] |
Source
Source(1):