| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA100955
Max Phase: Preclinical
Molecular Formula: C13H8BrNOS
Molecular Weight: 306.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccccc2/C1=C\c1cc(Br)cs1
Standard InChI: InChI=1S/C13H8BrNOS/c14-8-5-9(17-7-8)6-11-10-3-1-2-4-12(10)15-13(11)16/h1-7H,(H,15,16)/b11-6+
Standard InChI Key: ONXUHKXDKGXHFK-IZZDOVSWSA-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: 306.18 | Molecular Weight (Monoisotopic): 304.9510 | AlogP: 4.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -1.02 |
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):