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ID: ALA3753341
Max Phase: Preclinical
Molecular Formula: C14H16N6O
Molecular Weight: 284.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
Standard InChI: InChI=1S/C14H16N6O/c1-7(2)20-14-11(13(15)16-6-17-14)12(18-20)9-5-10(21-19-9)8-3-4-8/h5-8H,3-4H2,1-2H3,(H2,15,16,17)
Standard InChI Key: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Associated Targets(Human)
RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
Liver microsome (8277 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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RPS6KB1 Tchem Ribosomal protein S6 kinase 1 (4456 Activities)
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FLT4 Tclin Vascular endothelial growth factor receptor 3 (3216 Activities)
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MAP2K2 Tclin Dual specificity mitogen-activated protein kinase kinase 2 (1262 Activities)
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FGR Tchem Tyrosine-protein kinase FGR (1748 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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HCK Tclin Tyrosine-protein kinase HCK (2743 Activities)
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RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)
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TT (117 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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Associated Targets(non-human)
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: 284.32 | Molecular Weight (Monoisotopic): 284.1386 | AlogP: 2.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.58 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.11 |
References
| 1. Yoon H, Kwak Y, Choi S, Cho H, Kim ND, Sim T.. (2016) A Pyrazolo[3,4-d]pyrimidin-4-amine Derivative Containing an Isoxazole Moiety Is a Selective and Potent Inhibitor of RET Gatekeeper Mutants., 59 (1): [PMID:26652860] [10.1021/acs.jmedchem.5b01522] |
Source
Source(1):