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ID: ALA4871182
Max Phase: Preclinical
Molecular Formula: C19H16F3N5O
Molecular Weight: 387.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
Standard InChI: InChI=1S/C19H16F3N5O/c20-19(21,22)18-11(7-23-27-18)17-10-4-2-1-3-9(10)15-12(24-17)5-6-13-16(15)14(8-28)26-25-13/h5-7,28H,1-4,8H2,(H,23,27)(H,25,26)
Standard InChI Key: QWFWQJOFUNDIAZ-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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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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CDK2/Cyclin A2 2260 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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CDK9/cyclin T1 2643 Activities
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MOLM-13 2241 Activities
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MOLM-14 399 Activities
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SEM 217 Activities
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CCRF-CEM 65223 Activities
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THP-1 11052 Activities
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U-937 7138 Activities
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Associated Targets(non-human)
BaF3 4657 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: 387.37 | Molecular Weight (Monoisotopic): 387.1307 | AlogP: 3.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.12 | CX Basic pKa: 2.01 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.95 |
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):