| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2332854
Max Phase: Preclinical
Molecular Formula: C20H14F3N5O2
Molecular Weight: 413.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
Standard InChI: InChI=1S/C20H14F3N5O2/c21-20(22,23)13-6-4-12(5-7-13)8-17(29)27-14-2-1-3-15(9-14)30-19-16-10-26-28-18(16)24-11-25-19/h1-7,9-11H,8H2,(H,27,29)(H,24,25,26,28)
Standard InChI Key: IHEVLQKGFWWIEI-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Tyrosine-protein kinase receptor FLT3 13481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 413.36 | Molecular Weight (Monoisotopic): 413.1100 | AlogP: 4.35 | #Rotatable Bonds: 5 |
| 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: 3.78 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -2.00 |
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):