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ID: ALA5267057
Max Phase: Preclinical
Molecular Formula: C16H11FN2O
Molecular Weight: 266.27
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(/C=C/c2cccc(F)c2)nc2ccccc12
Standard InChI: InChI=1S/C16H11FN2O/c17-12-5-3-4-11(10-12)8-9-15-18-14-7-2-1-6-13(14)16(20)19-15/h1-10H,(H,18,19,20)/b9-8+
Standard InChI Key: ZFGIVIZXCYOWBK-CMDGGOBGSA-N
Associated Targets(Human)
TUBB4B Tclin Tubulin (5180 Activities)
PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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CDK4 Tclin CDK4/Cyclin D3 (681 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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MDA-MB-231 (73002 Activities)
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MCF-10A (2462 Activities)
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HepG2 (196354 Activities)
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SK-OV-3 (52876 Activities)
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HeLa (62764 Activities)
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CAL-27 (814 Activities)
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Associated Targets(non-human)
TUBB2B Tubulin (2175 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 266.27 | Molecular Weight (Monoisotopic): 266.0855 | AlogP: 3.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: 4.74 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.10 |
References
| 1. Zheng L, Ren R, Sun X, Zou Y, Shi Y, Di B, Niu MM.. (2021) Discovery of a Dual Tubulin and Poly(ADP-Ribose) Polymerase-1 Inhibitor by Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, and Biological Evaluation., 64 (21.0): [PMID:34670362] [10.1021/acs.jmedchem.1c00932] |
| 2. Parshuram Satpute D, Shirwadkar U, Kumar Tharalla A, Dattatray Shinde S, Nikhil Vaidya G, Joshi S, Patel Vatsa P, Jain A, Singh AA, Garg R, Mandoli A, Kumar D.. (2023) Discovery of fluorinated 2‑Styryl 4(3H)-quinazolinone as potential therapeutic hit for oral cancer., 81 [PMID:36796126] [10.1016/j.bmc.2023.117193] |
Source
Source(1):