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ID: ALA1587829
Max Phase: Preclinical
Molecular Formula: C26H36N6OS
Molecular Weight: 480.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCCC4)nn3c2C)cc1
Standard InChI: InChI=1S/C26H36N6OS/c1-19-9-11-22(12-10-19)17-23-20(2)28-25-29-26(30-32(25)21(23)3)34-18-24(33)27-13-8-16-31-14-6-4-5-7-15-31/h9-12H,4-8,13-18H2,1-3H3,(H,27,33)
Standard InChI Key: VRWLPPKQGLXEIW-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Ubiquitin-conjugating enzyme E2 N 1570 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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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Genome polyprotein 95 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Bcl-2-related protein A1 724 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 480.68 | Molecular Weight (Monoisotopic): 480.2671 | AlogP: 4.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.42 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 4.41 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -2.03 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):