ID: ALA150825
Chembl Id: CHEMBL150825
PubChem CID: 6326408
Max Phase: Preclinical
Molecular Formula: C18H17ClFN3O3
Molecular Weight: 377.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOc1cc2nncc(Nc3ccc(Cl)cc3F)c2cc1OC
Standard InChI: InChI=1S/C18H17ClFN3O3/c1-24-5-6-26-18-9-15-12(8-17(18)25-2)16(10-21-23-15)22-14-4-3-11(19)7-13(14)20/h3-4,7-10H,5-6H2,1-2H3,(H,22,23)
Standard InChI Key: DUQXHJPGYOWVMD-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 377.80 | Molecular Weight (Monoisotopic): 377.0942 | AlogP: 4.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.22 | CX LogP: 2.98 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -1.57 |
| 1. Hennequin LF, Thomas AP, Johnstone C, Stokes ES, Plé PA, Lohmann JJ, Ogilvie DJ, Dukes M, Wedge SR, Curwen JO, Kendrew J, Lambert-van der Brempt C.. (1999) Design and structure-activity relationship of a new class of potent VEGF receptor tyrosine kinase inhibitors., 42 (26): [PMID:10639280] [10.1021/jm990345w] |
| 2. Yu H, Wang Z, Zhang L, Zhang J, Huang Q.. (2007) Pharmacophore modeling and in silico screening for new KDR kinase inhibitors., 17 (8): [PMID:17306530] [10.1016/j.bmcl.2007.01.089] |
| 3. Yu H, Wang Z, Zhang L, Zhang J, Huang Q.. (2007) Pharmacophore modeling and in silico screening for new KDR kinase inhibitors., 17 (8): [PMID:17306530] [10.1016/j.bmcl.2007.01.089] |
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