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ID: ALA1584229
Max Phase: Preclinical
Molecular Formula: C23H20N4O2S
Molecular Weight: 416.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Cc1cc(NCc2ccccc2)nc(-c2ccccn2)n1)c1ccccc1
Standard InChI: InChI=1S/C23H20N4O2S/c28-30(29,20-11-5-2-6-12-20)17-19-15-22(25-16-18-9-3-1-4-10-18)27-23(26-19)21-13-7-8-14-24-21/h1-15H,16-17H2,(H,25,26,27)
Standard InChI Key: HVNVGMWYUUAXPA-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Survival motor neuron protein 34246 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Serine/threonine-protein phosphatase 127 Activities
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Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Streptokinase A 5805 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
| 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: 416.51 | Molecular Weight (Monoisotopic): 416.1307 | AlogP: 4.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.48 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):