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ID: ALA1437660
Max Phase: Preclinical
Molecular Formula: C30H37ClN4O3S2
Molecular Weight: 564.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1.Cl
Standard InChI: InChI=1S/C30H36N4O3S2.ClH/c1-6-33(21-24-11-8-7-9-12-24)39(36,37)26-16-14-25(15-17-26)29(35)34(20-10-19-32(4)5)30-31-28-23(3)22(2)13-18-27(28)38-30;/h7-9,11-18H,6,10,19-21H2,1-5H3;1H
Standard InChI Key: FPJRQEULQATKMY-UHFFFAOYSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Delta opioid receptor 15096 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Opioid receptors; mu & delta 1530 Activities
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HepG2 196354 Activities
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Prenyl protein specific protease 365 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Mu opioid receptor 19785 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 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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Associated Targets(non-human)
CAAX prenyl protease 2 349 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: 564.78 | Molecular Weight (Monoisotopic): 564.2229 | AlogP: 5.72 | #Rotatable Bonds: 11 |
| Polar Surface Area: 73.82 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 5.99 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -2.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):