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ID: ALA5093894
Max Phase: Preclinical
Molecular Formula: C30H28F2N6O
Molecular Weight: 526.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)C[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc2cccnn12
Standard InChI: InChI=1S/C30H28F2N6O/c1-20-5-6-22(16-21(20)7-9-24-19-33-28-4-3-11-34-38(24)28)29(39)35-23-8-10-25-26(17-23)30(31,32)18-27(25)37-14-12-36(2)13-15-37/h3-6,8,10-11,16-17,19,27H,12-15,18H2,1-2H3,(H,35,39)/t27-/m0/s1
Standard InChI Key: BPLVEFPXYUJTQJ-MHZLTWQESA-N
Associated Targets(Human)
Tyrosine-protein kinase ABL 18331 Activities
K562 73714 Activities
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KU812 cell line 232 Activities
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U-937 7138 Activities
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Jurkat 10389 Activities
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Bcr/Abl fusion protein 1667 Activities
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HERG 29587 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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BCR/ABL1 10 Activities
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Salmonella typhimurium 15756 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: 526.59 | Molecular Weight (Monoisotopic): 526.2293 | AlogP: 4.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.58 | CX LogP: 4.87 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.40 | Np Likeness Score: -1.21 |
References
| 1. Zhang D, Li P, Gao Y, Song Y, Zhu Y, Su H, Yang B, Li L, Li G, Gong N, Lu Y, Shao H, Yu C, Huang H.. (2021) Discovery of a Candidate Containing an (S)-3,3-Difluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden Scaffold as a Highly Potent Pan-Inhibitor of the BCR-ABL Kinase Including the T315I-Resistant Mutant for the Treatment of Chronic Myeloid Leukemia., 64 (11.0): [PMID:34011155] [10.1021/acs.jmedchem.1c00082] |
Source
Source(1):