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ID: ALA1574720
Max Phase: Preclinical
Molecular Formula: C22H23NO5S
Molecular Weight: 413.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CC=CCC1C(=O)O
Standard InChI: InChI=1S/C22H23NO5S/c1-3-28-22(27)18-17(14-10-8-13(2)9-11-14)12-29-20(18)23-19(24)15-6-4-5-7-16(15)21(25)26/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,23,24)(H,25,26)
Standard InChI Key: WCKFQTUDRVHYPL-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Microtubule-associated protein tau 95507 Activities
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Cathepsin L 3852 Activities
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DNA polymerase beta 23632 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase eta 21678 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
M18 aspartyl aminopeptidase 242 Activities
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Cruzipain 33337 Activities
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M17 leucyl aminopeptidase 931 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Aberrant vpr protein 14595 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: 413.50 | Molecular Weight (Monoisotopic): 413.1297 | AlogP: 4.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 5.30 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):