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ID: ALA4470139
Max Phase: Preclinical
Molecular Formula: C18H16N6
Molecular Weight: 316.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1cccc(-c2cn(Cc3ccc(-c4cn[nH]c4)cc3)nn2)c1
Standard InChI: InChI=1S/C18H16N6/c19-17-3-1-2-15(8-17)18-12-24(23-22-18)11-13-4-6-14(7-5-13)16-9-20-21-10-16/h1-10,12H,11,19H2,(H,20,21)
Standard InChI Key: CQVOPNSLELWKJO-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: 316.37 | Molecular Weight (Monoisotopic): 316.1436 | AlogP: 2.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.58 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -1.80 |
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):