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ID: ALA4869564
Max Phase: Preclinical
Molecular Formula: C19H12F4N6
Molecular Weight: 400.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1
Standard InChI: InChI=1S/C19H12F4N6/c20-13-4-14-11(6-25-28-14)15-9-2-1-8(5-24)3-10(9)16(27-17(13)15)12-7-26-29-18(12)19(21,22)23/h4,6-8H,1-3H2,(H,25,28)(H,26,29)
Standard InChI Key: RBUHYDCTYUXFLT-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: 400.34 | Molecular Weight (Monoisotopic): 400.1060 | AlogP: 4.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 94.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.19 | CX Basic pKa: 1.59 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.23 |
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):