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ID: ALA4166182
Max Phase: Preclinical
Molecular Formula: C31H36N6O4
Molecular Weight: 556.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCNCC5)c4)c3)c2)cc1OC
Standard InChI: InChI=1S/C31H36N6O4/c1-21(23-5-4-6-24(16-23)31(38)34-18-22-7-8-28(39-2)29(15-22)40-3)41-27-11-14-33-30(17-27)36-25-19-35-37(20-25)26-9-12-32-13-10-26/h4-8,11,14-17,19-21,26,32H,9-10,12-13,18H2,1-3H3,(H,33,36)(H,34,38)
Standard InChI Key: MFJZKVWCENDLCM-UHFFFAOYSA-N
Associated Targets(Human)
HCC78 247 Activities
NCI-H3122 436 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Hepatocyte growth factor receptor 10718 Activities
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MAP kinase ERK1 4725 Activities
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Leukocyte tyrosine kinase receptor 1542 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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CDK2/Cyclin A2 2260 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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ALK tyrosine kinase receptor 7132 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: 556.67 | Molecular Weight (Monoisotopic): 556.2798 | AlogP: 5.03 | #Rotatable Bonds: 11 |
| Polar Surface Area: 111.56 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 10.12 | CX LogP: 3.33 | CX LogD: 0.69 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -1.13 |
References
| 1. Tian Y, Zhang T, Long L, Li Z, Wan S, Wang G, Yu Y, Hou J, Wu X, Zhang J.. (2018) Design, synthesis, biological evaluation and molecular modeling of novel 2-amino-4-(1-phenylethoxy) pyridine derivatives as potential ROS1 inhibitors., 143 [PMID:29174814] [10.1016/j.ejmech.2017.11.002] |
Source
Source(1):