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ID: ALA2409832
Max Phase: Preclinical
Molecular Formula: C18H16F3N3O3
Molecular Weight: 379.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c(OC)c1OC
Standard InChI: InChI=1S/C18H16F3N3O3/c1-25-13-8-12-14(16(27-3)15(13)26-2)17(23-9-22-12)24-11-6-4-5-10(7-11)18(19,20)21/h4-9H,1-3H3,(H,22,23,24)
Standard InChI Key: HNQDIVNUIYHWRK-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase; ERK1/ERK2 651 Activities
PC-3 62116 Activities
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Bcap37 715 Activities
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BGC-823 3035 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 379.34 | Molecular Weight (Monoisotopic): 379.1144 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.40 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.89 |
References
| 1. Zhang Y, Jin L, Xiang H, Wu J, Wang P, Hu D, Xue W, Yang S.. (2013) Synthesis and anticancer activities of 5,6,7-trimethoxy-N-phenyl(ethyl)-4-aminoquinazoline derivatives., 66 [PMID:23811258] [10.1016/j.ejmech.2013.05.043] |
Source
Source(1):