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ID: ALA3086065
Max Phase: Preclinical
Molecular Formula: C21H22ClN3O6S
Molecular Weight: 479.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
Standard InChI: InChI=1S/C21H22ClN3O6S/c1-12-15-10-17(22)19(31-21(27)25(3)4)11-18(15)30-20(26)16(12)9-13-6-5-7-14(8-13)24-32(28,29)23-2/h5-8,10-11,23-24H,9H2,1-4H3
Standard InChI Key: NRWASCVTZULAQF-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Liver microsome 8277 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Focal adhesion kinase 1 4730 Activities
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Ephrin type-A receptor 2 3499 Activities
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Insulin receptor 5558 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Epithelial discoidin domain-containing receptor 1 1050 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Platelet-derived growth factor receptor 507 Activities
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Stem cell growth factor receptor 10667 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Protein kinase C zeta 2414 Activities
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ALK tyrosine kinase receptor 7132 Activities
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HT-29 80576 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Associated Targets(non-human)
Cynomolgus monkey 4946 Activities
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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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 479.94 | Molecular Weight (Monoisotopic): 479.0918 | AlogP: 3.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.74 | CX Basic pKa: 0.24 | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -0.99 |
References
| 1. Aoki T, Hyohdoh I, Furuichi N, Ozawa S, Watanabe F, Matsushita M, Sakaitani M, Ori K, Takanashi K, Harada N, Tomii Y, Tabo M, Yoshinari K, Aoki Y, Shimma N, Iikura H.. (2013) The sulfamide moiety affords higher inhibitory activity and oral bioavailability to a series of coumarin dual selective RAF/MEK inhibitors., 23 (23): [PMID:24157370] [10.1016/j.bmcl.2013.10.001] |
| 2. Hyohdoh I, Furuichi N, Aoki T, Itezono Y, Shirai H, Ozawa S, Watanabe F, Matsushita M, Sakaitani M, Ho PS, Takanashi K, Harada N, Tomii Y, Yoshinari K, Ori K, Tabo M, Aoki Y, Shimma N, Iikura H.. (2013) Fluorine Scanning by Nonselective Fluorination: Enhancing Raf/MEK Inhibition while Keeping Physicochemical Properties., 4 (11): [PMID:24900605] [10.1021/ml4002419] |
Source
Source(1):