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ID: ALA4437669
Max Phase: Preclinical
Molecular Formula: C22H16N4O3
Molecular Weight: 384.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(/C=C/c2nc(Nc3cccc(O)c3)c3ccccc3n2)c1
Standard InChI: InChI=1S/C22H16N4O3/c27-18-8-4-6-16(14-18)23-22-19-9-1-2-10-20(19)24-21(25-22)12-11-15-5-3-7-17(13-15)26(28)29/h1-14,27H,(H,23,24,25)/b12-11+
Standard InChI Key: WKCFYOHIHUZMEB-VAWYXSNFSA-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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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: 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
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Properties
| Molecular Weight: 384.40 | Molecular Weight (Monoisotopic): 384.1222 | AlogP: 5.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 4.23 | CX LogP: 6.15 | CX LogD: 6.14 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -0.99 |
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] |
Source
Source(1):