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ID: ALA4096031
Max Phase: Preclinical
Molecular Formula: C13H16N6O2
Molecular Weight: 288.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)c1cc(-c2nn(C(C)C)c3ncnc(N)c23)no1
Standard InChI: InChI=1S/C13H16N6O2/c1-6(2)19-13-10(12(14)15-5-16-13)11(17-19)8-4-9(7(3)20)21-18-8/h4-7,20H,1-3H3,(H2,14,15,16)
Standard InChI Key: ITFXSJIKNXDVJJ-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase receptor RET 6732 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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Associated Targets(non-human)
Proto-oncogene tyrosine-protein kinase receptor Ret 12 Activities
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BaF3 4657 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: 288.31 | Molecular Weight (Monoisotopic): 288.1335 | AlogP: 1.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 115.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 3.58 | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.79 |
References
| 1. Wang C, Liu H, Song Z, Ji Y, Xing L, Peng X, Wang X, Ai J, Geng M, Zhang A.. (2017) Synthesis and structure-activity relationship study of pyrazolo[3,4-d]pyrimidines as tyrosine kinase RET inhibitors., 27 (11): [PMID:28404375] [10.1016/j.bmcl.2017.03.088] |
Source
Source(1):