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ID: ALA4436086
Max Phase: Preclinical
Molecular Formula: C23H16BrN3O3
Molecular Weight: 462.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cccc(Nc2nc(/C=C/c3cc4c(cc3Br)OCO4)nc3ccccc23)c1
Standard InChI: InChI=1S/C23H16BrN3O3/c24-18-12-21-20(29-13-30-21)10-14(18)8-9-22-26-19-7-2-1-6-17(19)23(27-22)25-15-4-3-5-16(28)11-15/h1-12,28H,13H2,(H,25,26,27)/b9-8+
Standard InChI Key: YVXSYYKMNOMLIT-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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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: 462.30 | Molecular Weight (Monoisotopic): 461.0375 | AlogP: 5.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 4.23 | CX LogP: 6.65 | CX LogD: 6.65 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.60 |
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):