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ID: ALA3732311
Max Phase: Preclinical
Molecular Formula: C16H14F2N4O3S
Molecular Weight: 380.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
Standard InChI: InChI=1S/C16H14F2N4O3S/c1-2-5-26(24,25)22-12-4-3-11(17)13(14(12)18)15(23)9-7-20-16-10(9)6-19-8-21-16/h3-4,6-8,22H,2,5H2,1H3,(H,19,20,21)
Standard InChI Key: NINBBPOPLGIVTA-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase TEC 1891 Activities
Serine/threonine-protein kinase RAF 4169 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Serine/threonine-protein kinase A-Raf 405 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: 380.38 | Molecular Weight (Monoisotopic): 380.0755 | AlogP: 2.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.87 | CX Basic pKa: 4.29 | CX LogP: 1.67 | CX LogD: 1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.50 |
References
| 1. (2012) Compounds and methods for kinase modulation, and indications therefor, |
Source
Source(1):