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ID: ALA4539395
Max Phase: Preclinical
Molecular Formula: C23H22N6O
Molecular Weight: 398.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2ccc(Cn3cc(-c4cccc(NC(=O)C5CC5)c4)nn3)cc2)cn1
Standard InChI: InChI=1S/C23H22N6O/c1-28-14-20(12-24-28)17-7-5-16(6-8-17)13-29-15-22(26-27-29)19-3-2-4-21(11-19)25-23(30)18-9-10-18/h2-8,11-12,14-15,18H,9-10,13H2,1H3,(H,25,30)
Standard InChI Key: IEIGLLZCPLOVEA-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
Tyrosine-protein kinase TIE-2 3348 Activities
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Ephrin type-B receptor 4 3198 Activities
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EA.hy 926 491 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 398.47 | Molecular Weight (Monoisotopic): 398.1855 | AlogP: 3.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 1.83 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -2.33 |
References
| 1. Shan Y, Si R, Wang J, Zhang Q, Zhou H, Song J, Zhang J, Chen Q.. (2019) Discovery of novel anti-angiogenesis agents. Part 9: Multiplex inhibitors suppressing compensatory activations of RTKs., 164 [PMID:30616052] [10.1016/j.ejmech.2018.12.067] |
Source
Source(1):