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ID: ALA4871936
Max Phase: Preclinical
Molecular Formula: C18H13F3IN5
Molecular Weight: 483.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(I)c3c2c2c1CCCC2
Standard InChI: InChI=1S/C18H13F3IN5/c19-18(20,21)16-10(7-23-26-16)15-9-4-2-1-3-8(9)13-11(24-15)5-6-12-14(13)17(22)27-25-12/h5-7H,1-4H2,(H,23,26)(H,25,27)
Standard InChI Key: ZKMCBDJTPIOLBR-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: 483.24 | Molecular Weight (Monoisotopic): 483.0168 | AlogP: 5.00 | #Rotatable Bonds: 1 |
| 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: 10.48 | CX Basic pKa: 1.23 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -1.11 |
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):