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ID: ALA1487024
Max Phase: Preclinical
Molecular Formula: C23H22N2O6S2
Molecular Weight: 486.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C23H22N2O6S2/c1-30-17-9-8-14(11-18(17)31-2)12-19-21(27)25(23(32)33-19)10-4-7-20(26)24-16-6-3-5-15(13-16)22(28)29/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,24,26)(H,28,29)/b19-12-
Standard InChI Key: LALCDJCLSWCKCF-UNOMPAQXSA-N
Associated Targets(Human)
G-protein coupled receptor 35 2643 Activities
Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Protein-tyrosine phosphatase G1 132 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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G-protein coupled receptor 55 1594 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase eta 21678 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 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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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Thrombin 1630 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: 486.57 | Molecular Weight (Monoisotopic): 486.0919 | AlogP: 4.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.17 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 0.54 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):