| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2332856
Max Phase: Preclinical
Molecular Formula: C19H12F3N5O2
Molecular Weight: 399.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(Oc2ncnc3[nH]ncc23)c1)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C19H12F3N5O2/c20-19(21,22)12-6-4-11(5-7-12)17(28)26-13-2-1-3-14(8-13)29-18-15-9-25-27-16(15)23-10-24-18/h1-10H,(H,26,28)(H,23,24,25,27)
Standard InChI Key: RIGIEHDTVCPMDK-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Tyrosine-protein kinase receptor FLT3 13481 Activities
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Associated Targets(non-human)
Vascular endothelial growth factor receptor 2 69 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: 399.33 | Molecular Weight (Monoisotopic): 399.0943 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.39 | CX Basic pKa: 1.37 | CX LogP: 3.80 | CX LogD: 3.76 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.99 |
References
| 1. Yang LL, Li GB, Ma S, Zou C, Zhou S, Sun QZ, Cheng C, Chen X, Wang LJ, Feng S, Li LL, Yang SY.. (2013) Structure-activity relationship studies of pyrazolo[3,4-d]pyrimidine derivatives leading to the discovery of a novel multikinase inhibitor that potently inhibits FLT3 and VEGFR2 and evaluation of its activity against acute myeloid leukemia in vitro and in vivo., 56 (4): [PMID:23362959] [10.1021/jm301537p] |
Source
Source(1):