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ID: ALA3939150
Max Phase: Preclinical
Molecular Formula: C33H38F3N5O3
Molecular Weight: 609.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N2CCC(Oc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)cn1
Standard InChI: InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
Standard InChI Key: DQHVUKLVCBJBLM-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase BLK 2498 Activities
Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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MEG-01 204 Activities
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KU812 cell line 232 Activities
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K562 73714 Activities
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40S ribosomal protein S6 86 Activities
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Mitogen-activated protein kinase; ERK1/ERK2 651 Activities
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Signal transducer and activator of transcription 3 3313 Activities
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BCR/ABL p210 fusion protein 42 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Discoidin domain-containing receptor 2 2199 Activities
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Epithelial discoidin domain-containing receptor 1 1050 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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GISTT1 191 Activities
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GIST882 21 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 609.69 | Molecular Weight (Monoisotopic): 609.2927 | AlogP: 5.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.57 | CX LogP: 4.11 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.39 | Np Likeness Score: -1.61 |
References
| 1. Wang Q, Liu F, Wang B, Zou F, Qi Z, Chen C, Yu K, Hu C, Qi S, Wang W, Hu Z, Liu J, Wang W, Wang L, Liang Q, Zhang S, Ren T, Liu Q, Liu J.. (2017) Discovery of 4-Methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-((1-nicotinoylpiperidin-4-yl)oxy)benzamide (CHMFL-ABL/KIT-155) as a Novel Highly Potent Type II ABL/KIT Dual Kinase Inhibitor with a Distinct Hinge Binding., 60 (1): [PMID:27966954] [10.1021/acs.jmedchem.6b01290] |
Source
Source(1):