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ID: ALA4445408
Max Phase: Preclinical
Molecular Formula: C16H11N3O3
Molecular Weight: 293.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc12
Standard InChI: InChI=1S/C16H11N3O3/c20-16-13-6-1-2-7-14(13)17-15(18-16)9-8-11-4-3-5-12(10-11)19(21)22/h1-10H,(H,17,18,20)/b9-8+
Standard InChI Key: FERQBHWZLMXRBT-CMDGGOBGSA-N
Associated Targets(Human)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
PTK6 Tchem Tyrosine-protein kinase BRK (2605 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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HCT-116 (91556 Activities)
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TUBB4B Tclin Tubulin (5180 Activities)
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PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 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: 293.28 | Molecular Weight (Monoisotopic): 293.0800 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: 4.60 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.15 |
References
| 1. Mularski J, Malarz K, Pacholczyk M, Musiol R.. (2019) The p53 stabilizing agent CP-31398 and multi-kinase inhibitors. Designing, synthesizing and screening of styrylquinazoline series., 163 [PMID:30562697] [10.1016/j.ejmech.2018.12.012] |
| 2. 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] |
Source
Source(1):