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ID: ALA1494785
Max Phase: Preclinical
Molecular Formula: C18H23N3O3S2
Molecular Weight: 393.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
Standard InChI: InChI=1S/C18H23N3O3S2/c19-26(23,24)15-3-1-2-14(7-15)20-17(25)21-16(22)18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13H,4-6,8-10H2,(H2,19,23,24)(H2,20,21,22,25)
Standard InChI Key: UZKHYFPSQMHMJX-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
microRNA 21 64692 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Cellular tumor antigen p53 48468 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Carbonic anhydrase II 205 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
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Properties
| Molecular Weight: 393.53 | Molecular Weight (Monoisotopic): 393.1181 | AlogP: 2.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.96 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
| 2. Zaib S, Saeed A, Stolte K, Flörke U, Shahid M, Iqbal J.. (2014) New aminobenzenesulfonamide-thiourea conjugates: synthesis and carbonic anhydrase inhibition and docking studies., 78 [PMID:24681391] [10.1016/j.ejmech.2014.03.023] |
Source
Source(2):