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ID: ALA5184634
Max Phase: Preclinical
Molecular Formula: C25H30N8O
Molecular Weight: 458.57
Associated Items:
Representations
Canonical SMILES: CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)cc2OC)CC1
Standard InChI: InChI=1S/C25H30N8O/c1-4-32-9-11-33(12-10-32)22-8-7-20(14-23(22)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-21(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30)
Standard InChI Key: PQIKUMYNSRASMV-UHFFFAOYSA-N
Associated Targets(Human)
U2OS (164939 Activities)
MG-63 (795 Activities)
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HOS-TE85 (154 Activities)
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SAOS-2 (672 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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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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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 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: 458.57 | Molecular Weight (Monoisotopic): 458.2543 | AlogP: 4.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 7.80 | CX LogP: 4.19 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.74 |
References
| 1. Chen X, Liu L, Liu P, Chen Y, Lin D, Yan H, Yan Q, Wang Y, Qiu Y, Fang B, Huang H, Qian J, Zhao Y, Du Z, Zhang Q, Li X, Zheng X, Liu Z.. (2022) Discovery of Potent and Orally Bioavailable Platelet-Derived Growth Factor Receptor (PDGFR) Inhibitors for the Treatment of Osteosarcoma., 65 (7.0): [PMID:35239349] [10.1021/acs.jmedchem.1c01732] |
Source
Source(1):