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ID: ALA4285393
Max Phase: Preclinical
Molecular Formula: C24H19FN6OS
Molecular Weight: 458.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)c1ccccc1
Standard InChI: InChI=1S/C24H19FN6OS/c25-18-8-6-16(7-9-18)20-21(31-14-15-33-24(31)30-20)19-10-11-27-23(29-19)28-13-12-26-22(32)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,26,32)(H,27,28,29)
Standard InChI Key: GCHUTMNGRCAEMY-UHFFFAOYSA-N
Associated Targets(Human)
UO-31 46270 Activities
MCF7 126967 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: 458.52 | Molecular Weight (Monoisotopic): 458.1325 | AlogP: 4.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.52 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.92 |
References
| 1. Ammar UM, Abdel-Maksoud MS, Oh CH.. (2018) Recent advances of RAF (rapidly accelerated fibrosarcoma) inhibitors as anti-cancer agents., 158 [PMID:30216849] [10.1016/j.ejmech.2018.09.005] |
Source
Source(1):