| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA105849
Max Phase: Preclinical
Molecular Formula: C17H18N2O3
Molecular Weight: 298.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CCC(O)O)c[nH]c1/C=C1/C(=O)Nc2ccccc21
Standard InChI: InChI=1S/C17H18N2O3/c1-10-11(6-7-16(20)21)9-18-15(10)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,16,18,20-21H,6-7H2,1H3,(H,19,22)/b13-8+
Standard InChI Key: VBOFKAICDZNRHP-MDWZMJQESA-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: 298.34 | Molecular Weight (Monoisotopic): 298.1317 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.27 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: 0.35 |
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):