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ID: ALA1487661
Max Phase: Preclinical
Molecular Formula: C19H16FN5O4S2
Molecular Weight: 461.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C19H16FN5O4S2/c1-29-18-16(21-10-11-22-18)25-31(27,28)15-8-6-14(7-9-15)23-19(30)24-17(26)12-2-4-13(20)5-3-12/h2-11H,1H3,(H,21,25)(H2,23,24,26,30)
Standard InChI Key: FNJXVJDPFCAHES-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 461.50 | Molecular Weight (Monoisotopic): 461.0628 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.31 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.71 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):