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ID: ALA409872
Max Phase: Preclinical
Molecular Formula: C20H18ClN7O
Molecular Weight: 407.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)CCN2
Standard InChI: InChI=1S/C20H18ClN7O/c21-13-2-1-3-15(10-13)27-20(29)26-14-6-4-12(5-7-14)16-8-9-23-19-17(28-16)18(22)24-11-25-19/h1-7,10-11H,8-9H2,(H2,26,27,29)(H3,22,23,24,25)
Standard InChI Key: ZXQPAYCROYPEFR-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
Tyrosine-protein kinase receptor FLT3 13481 Activities
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Stem cell growth factor receptor 10667 Activities
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Associated Targets(non-human)
Vascular endothelial growth factor receptor 2 134 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 407.87 | Molecular Weight (Monoisotopic): 407.1261 | AlogP: 4.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.49 | CX Basic pKa: 6.32 | CX LogP: 3.29 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.05 |
References
| 1. Gracias V, Ji Z, Akritopoulou-Zanze I, Abad-Zapatero C, Huth JR, Song D, Hajduk PJ, Johnson EF, Glaser KB, Marcotte PA, Pease L, Soni NB, Stewart KD, Davidsen SK, Michaelides MR, Djuric SW.. (2008) Scaffold oriented synthesis. Part 2: Design, synthesis and biological evaluation of pyrimido-diazepines as receptor tyrosine kinase inhibitors., 18 (8): [PMID:18362070] [10.1016/j.bmcl.2008.03.021] |
Source
Source(1):