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ID: ALA1090672
Max Phase: Preclinical
Molecular Formula: C17H14N2O2
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
Standard InChI: InChI=1S/C17H14N2O2/c1-21-15-9-5-2-6-12(15)10-11-16-18-14-8-4-3-7-13(14)17(20)19-16/h2-11H,1H3,(H,18,19,20)/b11-10+
Standard InChI Key: MHPRNHAIPCKPIR-ZHACJKMWSA-N
Associated Targets(Human)
SK-N-MC (815 Activities)
HCT-116 (91556 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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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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MCF7 (126967 Activities)
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A549 (127892 Activities)
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NHDF (1164 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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
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Properties
| Molecular Weight: 278.31 | Molecular Weight (Monoisotopic): 278.1055 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 4.69 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.67 |
References
| 1. Mrozek-Wilczkiewicz A, Kalinowski DS, Musiol R, Finster J, Szurko A, Serafin K, Knas M, Kamalapuram SK, Kovacevic Z, Jampilek J, Ratuszna A, Rzeszowska-Wolny J, Richardson DR, Polanski J.. (2010) Investigating the anti-proliferative activity of styrylazanaphthalenes and azanaphthalenediones., 18 (7): [PMID:20303768] [10.1016/j.bmc.2010.02.025] |
| 2. 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] |
Source
Source(1):