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ID: ALA2332850
Max Phase: Preclinical
Molecular Formula: C20H18N6O3
Molecular Weight: 390.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4c3cnn4C)cc2)c1
Standard InChI: InChI=1S/C20H18N6O3/c1-26-18-17(11-23-26)19(22-12-21-18)29-15-8-6-13(7-9-15)24-20(27)25-14-4-3-5-16(10-14)28-2/h3-12H,1-2H3,(H2,24,25,27)
Standard InChI Key: SFXJOPJCHZOWAT-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
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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: 390.40 | Molecular Weight (Monoisotopic): 390.1440 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 0.96 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.90 |
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):