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ID: ALA1762530
Max Phase: Preclinical
Molecular Formula: C27H34N6O3
Molecular Weight: 490.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
Standard InChI: InChI=1S/C27H34N6O3/c1-20-3-4-21(19-34)15-25(20)31(2)26-5-6-28-27(30-26)29-22-16-23(32-7-11-35-12-8-32)18-24(17-22)33-9-13-36-14-10-33/h3-6,15-18,34H,7-14,19H2,1-2H3,(H,28,29,30)
Standard InChI Key: BUHNODQEWUMKMH-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase CSK 2395 Activities
Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Plasma 7708 Activities
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Ephrin type-B receptor 4 3198 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Canis familiaris 36305 Activities
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Rattus norvegicus 775804 Activities
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NIH3T3 5395 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: 490.61 | Molecular Weight (Monoisotopic): 490.2692 | AlogP: 3.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.22 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.66 | CX Basic pKa: 4.53 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: -1.06 |
References
| 1. Barlaam B, Ducray R, Lambert-van der Brempt C, Plé P, Bardelle C, Brooks N, Coleman T, Cross D, Kettle JG, Read J.. (2011) Inhibitors of the tyrosine kinase EphB4. Part 4: Discovery and optimization of a benzylic alcohol series., 21 (8): [PMID:21441027] [10.1016/j.bmcl.2011.03.009] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):