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ID: ALA3797688
Max Phase: Preclinical
Molecular Formula: C22H25FN4O4
Molecular Weight: 428.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCOCC1
Standard InChI: InChI=1S/C22H25FN4O4/c1-14-18(28)4-3-16(23)21(14)26-22-15-11-19(29-2)20(12-17(15)24-13-25-22)31-10-7-27-5-8-30-9-6-27/h3-4,11-13,28H,5-10H2,1-2H3,(H,24,25,26)
Standard InChI Key: NRGSUVYFUYOHAT-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 150 Activities
Tyrosine-protein kinase receptor RET 6732 Activities
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Vascular endothelial growth factor receptor 2 20924 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: 428.46 | Molecular Weight (Monoisotopic): 428.1860 | AlogP: 3.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.97 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 6.20 | CX LogP: 3.30 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.16 |
References
| 1. Jordan AM, Begum H, Fairweather E, Fritzl S, Goldberg K, Hopkins GV, Hamilton NM, Lyons AJ, March HN, Newton R, Small HF, Vishwanath S, Waddell ID, Waszkowycz B, Watson AJ, Ogilvie DJ.. (2016) Anilinoquinazoline inhibitors of the RET kinase domain-Elaboration of the 7-position., 26 (11): [PMID:27086121] [10.1016/j.bmcl.2016.03.100] |
Source
Source(1):