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ID: ALA2332853
Max Phase: Preclinical
Molecular Formula: C18H13BrN6O2
Molecular Weight: 425.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Br)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
Standard InChI: InChI=1S/C18H13BrN6O2/c19-11-4-6-12(7-5-11)23-18(26)24-13-2-1-3-14(8-13)27-17-15-9-22-25-16(15)20-10-21-17/h1-10H,(H2,23,24,26)(H,20,21,22,25)
Standard InChI Key: APXHFYKTUZWPIJ-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: 425.25 | Molecular Weight (Monoisotopic): 424.0283 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.39 | CX Basic pKa: 1.37 | CX LogP: 3.75 | CX LogD: 3.71 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.96 |
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):