| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272957
Max Phase: Preclinical
Molecular Formula: C23H13F3N4O2
Molecular Weight: 434.38
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)ncn1
Standard InChI: InChI=1S/C23H13F3N4O2/c24-23(25,26)15-4-2-5-16(10-15)30-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-27)28-13-29-21/h1-11,13H,(H,30,31)
Standard InChI Key: JTAZZYBVMDLNEB-UHFFFAOYSA-N
Associated Targets(Human)
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 434.38 | Molecular Weight (Monoisotopic): 434.0991 | AlogP: 5.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.57 |
References
| 1. Bold G, Schnell C, Furet P, McSheehy P, Brüggen J, Mestan J, Manley PW, Drückes P, Burglin M, Dürler U, Loretan J, Reuter R, Wartmann M, Theuer A, Bauer-Probst B, Martiny-Baron G, Allegrini P, Goepfert A, Wood J, Littlewood-Evans A.. (2016) A Novel Potent Oral Series of VEGFR2 Inhibitors Abrogate Tumor Growth by Inhibiting Angiogenesis., 59 (1): [PMID:26629594] [10.1021/acs.jmedchem.5b01582] |
Source
Source(1):