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ID: ALA4793338
Max Phase: Preclinical
Molecular Formula: C23H20ClFN8O4
Molecular Weight: 526.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
Standard InChI: InChI=1S/C23H20ClFN8O4/c1-2-21(34)29-19-8-15-18(26-12-27-23(15)28-13-3-4-17(25)16(24)7-13)9-20(19)37-11-14-10-33(32-30-14)6-5-22(35)31-36/h2-4,7-10,12,36H,1,5-6,11H2,(H,29,34)(H,31,35)(H,26,27,28)
Standard InChI Key: DUPJQTWIYRCOHX-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1975 (4994 Activities)
A-431 (6446 Activities)
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SK-BR-3 (5175 Activities)
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NCI-H838 (81 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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A549 (127892 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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L02 (4864 Activities)
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FHC (113 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: 526.92 | Molecular Weight (Monoisotopic): 526.1280 | AlogP: 3.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 156.18 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 4.80 | CX LogP: 2.80 | CX LogD: 2.79 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: -1.87 |
References
| 1. Zhao L,Fan T,Shi Z,Ding C,Zhang C,Yuan Z,Sun Q,Tan C,Chu B,Jiang Y. (2021) Design, synthesis and evaluation of novel ErbB/HDAC multitargeted inhibitors with selectivity in EGFR mutant cell lines., 213 [PMID:33493830] [10.1016/j.ejmech.2021.113173] |
Source
Source(1):