| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA516043
Max Phase: Preclinical
Molecular Formula: C22H18ClN5O
Molecular Weight: 403.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
Standard InChI: InChI=1S/C22H18ClN5O/c1-14-4-9-18(26-21(29)15-5-7-17(23)8-6-15)11-19(14)27-22-25-13-20(28-22)16-3-2-10-24-12-16/h2-13H,1H3,(H,26,29)(H2,25,27,28)
Standard InChI Key: ZPFPYBQNDGANTR-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase receptor FLT3 13481 Activities
Associated Targets(non-human)
Platelet-derived growth factor receptor 285 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: 403.87 | Molecular Weight (Monoisotopic): 403.1200 | AlogP: 5.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 7.53 | CX LogP: 5.00 | CX LogD: 4.65 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -1.76 |
References
| 1. Mahboobi S, Sellmer A, Eswayah A, Elz S, Uecker A, Böhmer FD.. (2008) Inhibition of PDGFR tyrosine kinase activity by a series of novel N-(3-(4-(pyridin-3-yl)-1H-imidazol-2-ylamino)phenyl)amides: a SAR study on the bioisosterism of pyrimidine and imidazole., 43 (7): [PMID:17983688] [10.1016/j.ejmech.2007.09.021] |
Source
Source(1):