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ID: ALA1503781
Max Phase: Preclinical
Molecular Formula: C26H31FN4O2S
Molecular Weight: 482.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21
Standard InChI: InChI=1S/C26H31FN4O2S/c1-2-31-22-10-5-3-8-20(22)24(18-26(31)33)34-19-25(32)28-12-7-13-29-14-16-30(17-15-29)23-11-6-4-9-21(23)27/h3-6,8-11,18H,2,7,12-17,19H2,1H3,(H,28,32)
Standard InChI Key: AUNYTVRZCBFVRC-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Neuropeptide S receptor 15785 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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Mu opioid receptor 19785 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)
Plasmodium falciparum 966862 Activities
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Serotonin 2a (5-HT2a) receptor 280 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: 482.63 | Molecular Weight (Monoisotopic): 482.2152 | AlogP: 3.58 | #Rotatable Bonds: 9 |
| Polar Surface Area: 57.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.33 | CX LogP: 2.51 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.95 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):