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ID: ALA1256923
Max Phase: Preclinical
Molecular Formula: C22H35NO3
Molecular Weight: 361.53
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): U-75302
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCC/C=C\C[C@H](O)/C=C/c1cccc(C[C@H](O)CCCCO)n1
Standard InChI: InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22+/m0/s1
Standard InChI Key: JNBOAUIJLDEICX-DWJNXXKWSA-N
Associated Targets(Human)
Leukotriene B4 receptor 1 1083 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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MAP kinase ERK2 25055 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 45 Activities
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Perilipin-1/ABHD5 45 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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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Cruzipain 33337 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 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: 361.53 | Molecular Weight (Monoisotopic): 361.2617 | AlogP: 4.05 | #Rotatable Bonds: 14 |
| Polar Surface Area: 73.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.83 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: 1.30 |
References
| 1. Kingsbury WD, Pendrak I, Leber JD, Boehm JC, Mallet B, Sarau HM, Foley JJ, Schmidt DB, Daines RA.. (1993) Synthesis of structural analogs of leukotriene B4 and their receptor binding activity., 36 (22): [PMID:8230121] [10.1021/jm00074a012] |
| 2. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ.. (2009) Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum., 5 (10): [PMID:19734910] [10.1038/nchembio.215] |
| 3. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB.. (2007) Chemical genetics reveals a complex functional ground state of neural stem cells., 3 (5): [PMID:17417631] [10.1038/nchembio873] |
| 4. PubChem BioAssay data set, |
Source
Source(2):