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ID: ALA1369053
Max Phase: Preclinical
Molecular Formula: C23H20N4O3S2
Molecular Weight: 464.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2
Standard InChI: InChI=1S/C23H20N4O3S2/c28-22(24-16-8-9-19-20(13-16)30-11-10-29-19)15-32-23-26-25-21(14-18-7-4-12-31-18)27(23)17-5-2-1-3-6-17/h1-9,12-13H,10-11,14-15H2,(H,24,28)
Standard InChI Key: VZIWGYULYZFGIL-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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NS1 Nonstructural protein 1 (33327 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: 464.57 | Molecular Weight (Monoisotopic): 464.0977 | AlogP: 4.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: 1.39 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -2.68 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):