| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3961672
Max Phase: Preclinical
Molecular Formula: C22H18F2N4O4S
Molecular Weight: 472.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(O)nc4)cc23)c1F
Standard InChI: InChI=1S/C22H18F2N4O4S/c1-2-7-33(31,32)28-17-5-4-16(23)19(20(17)24)21(30)15-11-27-22-14(15)8-13(10-26-22)12-3-6-18(29)25-9-12/h3-6,8-11,28H,2,7H2,1H3,(H,25,29)(H,26,27)
Standard InChI Key: MKVMMAUBKKDDSE-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase A-Raf 405 Activities
Serine/threonine-protein kinase B-raf 11587 Activities
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Serine/threonine-protein kinase RAF 4169 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: 472.47 | Molecular Weight (Monoisotopic): 472.1017 | AlogP: 3.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.87 | CX Basic pKa: 2.39 | CX LogP: 3.09 | CX LogD: 3.08 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.25 |
References
| 1. (2012) Compounds and methods for kinase modulation, and indications thereof, |
Source
Source(1):