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ID: ALA1444904
Max Phase: Preclinical
Molecular Formula: C19H16N2O4S
Molecular Weight: 368.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C19H16N2O4S/c22-19(23)16-11-9-15(10-12-16)14-21(18-8-4-5-13-20-18)26(24,25)17-6-2-1-3-7-17/h1-13H,14H2,(H,22,23)
Standard InChI Key: GRUBUFLJTCRPCA-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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HepG2 196354 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 2 349 Activities
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CAAX prenyl protease 1 95 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 368.41 | Molecular Weight (Monoisotopic): 368.0831 | AlogP: 3.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.57 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 0.22 | CX LogP: 3.44 | CX LogD: 0.32 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):