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ID: ALA3190889
Max Phase: Preclinical
Molecular Formula: C25H21FN4O3S
Molecular Weight: 476.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2cccc3cccnc23)cc1
Standard InChI: InChI=1S/C25H21FN4O3S/c1-18-7-13-22(14-8-18)34(32,33)30(23-6-2-4-20-5-3-15-27-25(20)23)17-24(31)29-28-16-19-9-11-21(26)12-10-19/h2-16H,17H2,1H3,(H,29,31)/b28-16+
Standard InChI Key: HYXIGUAUIYZRCA-LQKURTRISA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 476.53 | Molecular Weight (Monoisotopic): 476.1318 | AlogP: 4.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.05 | CX Basic pKa: 3.61 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -2.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):