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ID: ALA4876559
Max Phase: Preclinical
Molecular Formula: C18H16FN5
Molecular Weight: 321.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]cc1-c1nc2c(F)cc3[nH]ncc3c2c2c1CCCC2
Standard InChI: InChI=1S/C18H16FN5/c1-9-12(7-20-23-9)17-11-5-3-2-4-10(11)16-13-8-21-24-15(13)6-14(19)18(16)22-17/h6-8H,2-5H2,1H3,(H,20,23)(H,21,24)
Standard InChI Key: WVVCBUMOFSHDAJ-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: 321.36 | Molecular Weight (Monoisotopic): 321.1390 | AlogP: 3.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 3.07 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -1.35 |
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):