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ID: ALA4870954
Max Phase: Preclinical
Molecular Formula: C20H21N5
Molecular Weight: 331.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
Standard InChI: InChI=1S/C20H21N5/c1-11(2)19-15(10-22-25-19)20-13-6-4-3-5-12(13)18-14-9-21-24-16(14)7-8-17(18)23-20/h7-11H,3-6H2,1-2H3,(H,21,24)(H,22,25)
Standard InChI Key: WFZLOYYQIHKJAI-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: 331.42 | Molecular Weight (Monoisotopic): 331.1797 | AlogP: 4.50 | #Rotatable Bonds: 2 |
| 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: 12.04 | CX Basic pKa: 2.97 | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.15 |
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):