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ID: ALA1717333
Max Phase: Preclinical
Molecular Formula: C25H25NO2S
Molecular Weight: 403.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)c1
Standard InChI: InChI=1S/C25H25NO2S/c1-26(2)15-16-28-20-13-11-18(12-14-20)24-22-9-4-5-10-23(22)29-25(24)19-7-6-8-21(17-19)27-3/h4-14,17H,15-16H2,1-3H3
Standard InChI Key: GLBKTSMZCIBQGM-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Integrin alpha-4 295 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Melanocortin receptor 4 10016 Activities
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Opioid receptors; mu & delta 1530 Activities
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Ataxin-2 54410 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D 115 Activities
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Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 403.55 | Molecular Weight (Monoisotopic): 403.1606 | AlogP: 6.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.76 | CX LogP: 5.84 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Mock ED,Kotsogianni I,Driever WPF,Fonseca CS,Vooijs JM,den Dulk H,van Boeckel CAA,van der Stelt M. (2021) Structure-Activity Relationship Studies of Pyrimidine-4-Carboxamides as Inhibitors of N-Acylphosphatidylethanolamine Phospholipase D., 64 (1.0): [PMID:33382264] [10.1021/acs.jmedchem.0c01441] |
Source
Source(2):