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ID: ALA5290648
Max Phase: Preclinical
Molecular Formula: C23H24N6O3
Molecular Weight: 432.48
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1
Standard InChI: InChI=1S/C23H24N6O3/c1-4-17(30)28-9-7-14(8-10-28)29-20(18-19(27-29)23(31)26-25-22(18)24)21-13(3)15-11-12(2)5-6-16(15)32-21/h4-6,11,14H,1,7-10H2,2-3H3,(H2,24,25)(H,26,31)
Standard InChI Key: LNJMXIZSFNEQQF-UHFFFAOYSA-N
Associated Targets(Human)
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
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SNU-16 (476 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor (331 Activities)
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KCNH2 Tclin HERG (29587 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: 432.48 | Molecular Weight (Monoisotopic): 432.1910 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 123.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 0.91 | CX LogP: 1.68 | CX LogD: 1.67 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -0.59 |
References
| 1. Li C, Dai Y, Kong X, Wang B, Peng X, Wu H, Shen Y, Yang Y, Ji Y, Wang D, Li S, Li X, Shi Y, Geng M, Zheng M, Ai J, Liu H.. (2023) Structural Optimization of Fibroblast Growth Factor Receptor Inhibitors for Treating Solid Tumors., 66 (5): [PMID:36802596] [10.1021/acs.jmedchem.2c01507] |
Source
Source(1):