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ID: ALA2401832
Max Phase: Preclinical
Molecular Formula: C21H19Cl2FN4O3
Molecular Weight: 465.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](Oc1c(N)ncc2c(C3=CCN(C(N)=O)CC3)coc12)c1c(Cl)ccc(F)c1Cl
Standard InChI: InChI=1S/C21H19Cl2FN4O3/c1-10(16-14(22)2-3-15(24)17(16)23)31-19-18-12(8-27-20(19)25)13(9-30-18)11-4-6-28(7-5-11)21(26)29/h2-4,8-10H,5-7H2,1H3,(H2,25,27)(H2,26,29)/t10-/m1/s1
Standard InChI Key: LVYXERPKYAQGKM-SNVBAGLBSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
KARPAS-299 888 Activities
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SNU-5 270 Activities
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Plasma 7708 Activities
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MKN-45 2102 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Hepatocyte growth factor receptor 10718 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase ABL2 1851 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Liver 8163 Activities
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Salmonella typhimurium 15756 Activities
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Rattus norvegicus 775804 Activities
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Plasma 6361 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
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Properties
| Molecular Weight: 465.31 | Molecular Weight (Monoisotopic): 464.0818 | AlogP: 5.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.90 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.62 |
References
| 1. Steinig AG, Li AH, Wang J, Chen X, Dong H, Ferraro C, Jin M, Kadalbajoo M, Kleinberg A, Stolz KM, Tavares-Greco PA, Wang T, Albertella MR, Peng Y, Crew L, Kahler J, Kan J, Schulz R, Cooke A, Bittner M, Turton RW, Franklin M, Gokhale P, Landfair D, Mantis C, Workman J, Wild R, Pachter J, Epstein D, Mulvihill MJ.. (2013) Novel 6-aminofuro[3,2-c]pyridines as potent, orally efficacious inhibitors of cMET and RON kinases., 23 (15): [PMID:23773865] [10.1016/j.bmcl.2013.05.074] |
Source
Source(1):