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ID: ALA169390
Max Phase: Preclinical
Molecular Formula: C17H18N4O
Molecular Weight: 294.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
Standard InChI: InChI=1S/C17H18N4O/c18-16-15-14(11-4-3-7-13(22)8-11)9-21(12-5-1-2-6-12)17(15)20-10-19-16/h3-4,7-10,12,22H,1-2,5-6H2,(H2,18,19,20)
Standard InChI Key: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Tyrosine-protein kinase ABL 162 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 150 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Bcr/Abl fusion protein 1667 Activities
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NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) 119 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Fibroblast growth factor receptor 4 3668 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Insulin receptor 5558 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Proto-oncogene tyrosine-protein kinase MER 2687 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase receptor Tie-1 296 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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NT-3 growth factor receptor 2338 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Associated Targets(non-human)
Tyrosine-protein kinase SRC 482 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: 294.36 | Molecular Weight (Monoisotopic): 294.1481 | AlogP: 3.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: 6.17 | CX LogP: 3.20 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.10 |
References
| 1. Widler L, Green J, Missbach M, Susa M, Altmann E.. (2001) 7-Alkyl- and 7-cycloalkyl-5-aryl-pyrrolo[2,3-d]pyrimidines--potent inhibitors of the tyrosine kinase c-Src., 11 (6): [PMID:11277535] [10.1016/s0960-894x(01)00079-8] |
| 2. Tintori C, Magnani M, Schenone S, Botta M.. (2009) Docking, 3D-QSAR studies and in silico ADME prediction on c-Src tyrosine kinase inhibitors., 44 (3): [PMID:18722033] [10.1016/j.ejmech.2008.07.002] |
| 3. Mathison CJN, Yang Y, Nelson J, Huang Z, Jiang J, Chianelli D, Rucker PV, Roland J, Xie YF, Epple R, Bursulaya B, Lee C, Gao MY, Shaffer J, Briones S, Sarkisova Y, Galkin A, Li L, Li N, Li C, Hua S, Kasibhatla S, Kinyamu-Akunda J, Kikkawa R, Molteni V, Tellew JE.. (2021) Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3-d]pyrimidine RET Inhibitors., 12 (12.0): [PMID:34917254] [10.1021/acsmedchemlett.1c00450] |
Source
Source(1):