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ID: ALA1480787
Max Phase: Preclinical
Molecular Formula: C22H21N3O4S
Molecular Weight: 423.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)N1CCCCC1
Standard InChI: InChI=1S/C22H21N3O4S/c26-20(24-8-2-1-3-9-24)15-5-6-16-17(11-15)23-22(30)25(21(16)27)12-14-4-7-18-19(10-14)29-13-28-18/h4-7,10-11H,1-3,8-9,12-13H2,(H,23,30)
Standard InChI Key: JSBZTARYHDVIJV-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid stimulating hormone receptor 29986 Activities
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase iota 116820 Activities
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Ataxin-2 54410 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)
Ephrin type-A receptor 4 273 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 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: 423.49 | Molecular Weight (Monoisotopic): 423.1253 | AlogP: 3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.92 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):