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ID: ALA4879137
Max Phase: Preclinical
Molecular Formula: C20H10F5N5
Molecular Weight: 415.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1cc(F)cc(-c2cc(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)c1
Standard InChI: InChI=1S/C20H10F5N5/c21-10-3-9(4-11(22)5-10)12-6-17(14-8-27-30-19(14)20(23,24)25)28-16-2-1-15-13(18(12)16)7-26-29-15/h1-8H,(H,26,29)(H,27,30)
Standard InChI Key: OSEOLMZIMIGTIT-UHFFFAOYSA-N
Associated Targets(Human)
CDK2/Cyclin A1 171 Activities
Tyrosine-protein kinase receptor FLT3 13481 Activities
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K562 73714 Activities
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MV4-11 7307 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 415.33 | Molecular Weight (Monoisotopic): 415.0856 | AlogP: 5.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 1.63 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.51 |
References
| 1. Dayal N, Řezníčková E, Hernandez DE, Peřina M, Torregrosa-Allen S, Elzey BD, Škerlová J, Ajani H, Djukic S, Vojáčková V, Lepšík M, Řezáčová P, Kryštof V, Jorda R, Sintim HO.. (2021) 3H-Pyrazolo[4,3-f]quinoline-Based Kinase Inhibitors Inhibit the Proliferation of Acute Myeloid Leukemia Cells In Vivo., 64 (15.0): [PMID:34288692] [10.1021/acs.jmedchem.1c00330] |
Source
Source(1):