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ID: ALA4439424
Max Phase: Preclinical
Molecular Formula: C30H31F3N6OS
Molecular Weight: 580.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-21-5-6-23(18-26(21)30(31,32)33)35-29(40)11-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-22-4-2-3-12-34-22/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+
Standard InChI Key: UDEAKWSKOGAXIJ-JXMROGBWSA-N
Associated Targets(Human)
Bcr/Abl fusion protein 1667 Activities
Tyrosine-protein kinase ABL 18331 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Fibroblast growth factor receptor 4 3668 Activities
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Ephrin type-A receptor 1 1040 Activities
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Ephrin type-A receptor 2 3499 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Epithelial discoidin domain-containing receptor 1 1050 Activities
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Discoidin domain-containing receptor 2 2199 Activities
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K562 73714 Activities
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KU812 cell line 232 Activities
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MEG-01 204 Activities
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MEC1 72 Activities
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HL-60 67320 Activities
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OCI-AML2 350 Activities
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U-937 7138 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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CHO 4503 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: 580.68 | Molecular Weight (Monoisotopic): 580.2232 | AlogP: 6.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 7.63 | CX LogP: 5.23 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -1.81 |
References
| 1. Liu X, Wang B, Chen C, Jiang Z, Hu C, Wu H, Zhang Y, Liu X, Wang W, Wang J, Hu Z, Wang A, Huang T, Liu Q, Wang W, Wang L, Wang W, Ren T, Li L, Xia R, Ge J, Liu Q, Liu J.. (2018) Discovery of (E)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)propanamide (CHMFL-ABL-121) as a highly potent ABL kinase inhibitor capable of overcoming a variety of ABL mutants including T315I for chronic myeloid leukemia., 160 [PMID:30317026] [10.1016/j.ejmech.2018.10.007] |
| 2. Wang B,Zhang W,Liu X,Zou F,Wang J,Liu Q,Wang A,Hu Z,Chen Y,Qi S,Jiang Z,Chen C,Hu C,Wang L,Wang W,Liu Q,Liu J. (2020) Discovery of (E)-N-(4-methyl-5-(3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide (IHMT-TRK-284) as a novel orally available type II TRK kinase inhibitor capable of overcoming multiple resistant mutants., 207 [PMID:32949955] [10.1016/j.ejmech.2020.112744] |
Source
Source(1):