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ID: ALA1563909
Max Phase: Preclinical
Molecular Formula: C22H27N5O4S2
Molecular Weight: 489.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1
Standard InChI: InChI=1S/C22H27N5O4S2/c28-32(29,25-13-4-1-5-14-25)19-7-6-8-20(17-19)33(30,31)26-15-11-18(12-16-26)27-22-10-3-2-9-21(22)23-24-27/h2-3,6-10,17-18H,1,4-5,11-16H2
Standard InChI Key: CPMQRJPTTLKPAK-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Neuropeptide S receptor 15785 Activities
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Beta-glucocerebrosidase 14647 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Beta-lactamase AmpC 62480 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: 489.62 | Molecular Weight (Monoisotopic): 489.1504 | AlogP: 2.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.49 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):