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ID: ALA1535692
Max Phase: Preclinical
Molecular Formula: C25H29NO6
Molecular Weight: 439.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
Standard InChI: InChI=1S/C25H29NO6/c1-14-17-12-19-16-8-5-6-9-20(16)31-24(19)15(2)23(17)32-25(30)18(14)13-21(27)26-11-7-3-4-10-22(28)29/h12H,3-11,13H2,1-2H3,(H,26,27)(H,28,29)
Standard InChI Key: JOSWPVGNRRIFGB-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
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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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| Natural Product: Yes | 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
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Mechanisms of Action
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Properties
| Molecular Weight: 439.51 | Molecular Weight (Monoisotopic): 439.1995 | AlogP: 4.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.75 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.53 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):