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ID: ALA5172121
Max Phase: Preclinical
Molecular Formula: C23H25N7O3
Molecular Weight: 447.50
Associated Items:
Representations
Canonical SMILES: CCNC(=O)c1cncc(-c2cnn3cc(-c4cnn(CC)c4)c(O[C@H]4CCOC4)nc23)c1
Standard InChI: InChI=1S/C23H25N7O3/c1-3-25-22(31)16-7-15(8-24-9-16)19-11-27-30-13-20(17-10-26-29(4-2)12-17)23(28-21(19)30)33-18-5-6-32-14-18/h7-13,18H,3-6,14H2,1-2H3,(H,25,31)/t18-/m0/s1
Standard InChI Key: CCVQDAVSKDENJO-SFHVURJKSA-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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CYP3A4 Tclin Cytochrome P450 3A4 (53859 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: 447.50 | Molecular Weight (Monoisotopic): 447.2019 | AlogP: 2.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.46 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: 2.94 | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.46 |
References
| 1. Shvartsbart A, Roach JJ, Witten MR, Koblish H, Harris JJ, Covington M, Hess R, Lin L, Frascella M, Truong L, Leffet L, Conlen P, Beshad E, Klabe R, Katiyar K, Kaldon L, Young-Sciame R, He X, Petusky S, Chen KJ, Horsey A, Lei HT, Epling LB, Deller MC, Vechorkin O, Yao W.. (2022) Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3., 65 (22.0): [PMID:36356320] [10.1021/acs.jmedchem.2c01366] |
Source
Source(1):