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ID: ALA5286909
Max Phase: Preclinical
Molecular Formula: C19H22N8O
Molecular Weight: 378.44
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H]2CC[C@H](C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCC4)c3)c2n1
Standard InChI: InChI=1S/C19H22N8O/c1-25-10-13-5-6-15(18(25)28)27(13)19-20-8-14-17(22-19)16(24-23-14)11-7-21-26(9-11)12-3-2-4-12/h7-9,12-13,15H,2-6,10H2,1H3,(H,23,24)/t13-,15+/m0/s1
Standard InChI Key: OXJWXQVCCWDQJS-DZGCQCFKSA-N
Associated Targets(Human)
FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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ACVR1 Tchem Activin receptor type-1 (1516 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 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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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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Associated Targets(non-human)
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 378.44 | Molecular Weight (Monoisotopic): 378.1917 | AlogP: 1.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: 1.52 | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -0.84 |
References
| 1. Nguyen MH, Ye HF, Xu Y, Truong L, Horsey A, Zhao P, Styduhar ED, Frascella M, Leffet L, Federowicz K, Behshad E, Wang A, Zhang K, Witten MR, Qi C, Jalluri R, Lai CT, Atasoylu O, Harris JJ, Hess R, Lin L, Zhang G, Covington M, Diamond S, Yao W, Vechorkin O.. (2023) Discovery of Orally Bioavailable FGFR2/FGFR3 Dual Inhibitors via Structure-Guided Scaffold Repurposing Approach., 14 (3): [PMID:36923909] [10.1021/acsmedchemlett.3c00003] |
Source
Source(1):