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ID: ALA279377
Max Phase: Preclinical
Molecular Formula: C18H22N2O3S
Molecular Weight: 346.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
Standard InChI: InChI=1S/C18H22N2O3S/c1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5/h6-10H,1-5H3,(H2,19,20,22)
Standard InChI Key: HXUFSIDDYWPGJO-UHFFFAOYSA-N
Associated Targets(Human)
RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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SW1353 (113 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: 346.45 | Molecular Weight (Monoisotopic): 346.1351 | AlogP: 4.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.68 | CX Basic pKa: | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.46 |
References
| 1. Redman AM, Johnson JS, Dally R, Swartz S, Wild H, Paulsen H, Caringal Y, Gunn D, Renick J, Osterhout M, Kingery-Wood J, Smith RA, Lee W, Dumas J, Wilhelm SM, Housley TJ, Bhargava A, Ranges GE, Shrikhande A, Young D, Bombara M, Scott WJ.. (2001) p38 kinase inhibitors for the treatment of arthritis and osteoporosis: thienyl, furyl, and pyrrolyl ureas., 11 (1): [PMID:11140741] [10.1016/s0960-894x(00)00574-6] |
| 2. Smith RA, Barbosa J, Blum CL, Bobko MA, Caringal YV, Dally R, Johnson JS, Katz ME, Kennure N, Kingery-Wood J, Lee W, Lowinger TB, Lyons J, Marsh V, Rogers DH, Swartz S, Walling T, Wild H.. (2001) Discovery of heterocyclic ureas as a new class of raf kinase inhibitors: identification of a second generation lead by a combinatorial chemistry approach., 11 (20): [PMID:11591521] [10.1016/s0960-894x(01)00571-6] |
| 3. Zhu T, Jiao Y, Chen YD, Wang X, Li HF, Zhang LY, Lu T.. (2008) Pharmacophore identification of Raf-1 kinase inhibitors., 18 (7): [PMID:18346893] [10.1016/j.bmcl.2008.02.068] |
| 4. Li HF, Lu T, Zhu T, Jiang YJ, Rao SS, Hu LY, Xin BT, Chen YD.. (2009) Virtual screening for Raf-1 kinase inhibitors based on pharmacophore model of substituted ureas., 44 (3): [PMID:18947905] [10.1016/j.ejmech.2008.09.016] |
| 5. Saha D, Ryan KR, Lakkaniga NR, Acharya B, Garcia NG, Smith EL, Frett B.. (2021) Targeting Rearranged during Transfection in Cancer: A Perspective on Small-Molecule Inhibitors and Their Clinical Development., 64 (16.0): [PMID:34402300] [10.1021/acs.jmedchem.0c02167] |
Source
Source(1):