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ID: ALA3297895
Max Phase: Preclinical
Molecular Formula: C14H12ClN3O
Molecular Weight: 273.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(Nc2ccc(Cl)cc2)c2cc(C)oc2n1
Standard InChI: InChI=1S/C14H12ClN3O/c1-8-7-12-13(16-9(2)17-14(12)19-8)18-11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H,16,17,18)
Standard InChI Key: OIROINPIHKPYSK-UHFFFAOYSA-N
Associated Targets(Human)
Platelet-derived growth factor receptor beta 5195 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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A-431 6446 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Associated Targets(non-human)
Chorioallantoic membrane 375 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: 273.72 | Molecular Weight (Monoisotopic): 273.0669 | AlogP: 4.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.35 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.41 |
References
| 1. Zhang X, Raghavan S, Ihnat M, Thorpe JE, Disch BC, Bastian A, Bailey-Downs LC, Dybdal-Hargreaves NF, Rohena CC, Hamel E, Mooberry SL, Gangjee A.. (2014) The design and discovery of water soluble 4-substituted-2,6-dimethylfuro[2,3-d]pyrimidines as multitargeted receptor tyrosine kinase inhibitors and microtubule targeting antitumor agents., 22 (14): [PMID:24890652] [10.1016/j.bmc.2014.04.049] |
Source
Source(1):