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ID: ALA4453627
Max Phase: Preclinical
Molecular Formula: C19H17N5
Molecular Weight: 315.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)cn1
Standard InChI: InChI=1S/C19H17N5/c1-23-13-18(11-20-23)16-9-7-15(8-10-16)12-24-14-19(21-22-24)17-5-3-2-4-6-17/h2-11,13-14H,12H2,1H3
Standard InChI Key: MPAZWMVMQVIHKE-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: 315.38 | Molecular Weight (Monoisotopic): 315.1484 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.83 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.99 |
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):