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ID: ALA1480712
Max Phase: Preclinical
Molecular Formula: C22H20N2O3
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CCc1c(C(=O)N3CCCc4ccccc43)noc1-2
Standard InChI: InChI=1S/C22H20N2O3/c1-26-16-9-11-17-15(13-16)8-10-18-20(23-27-21(17)18)22(25)24-12-4-6-14-5-2-3-7-19(14)24/h2-3,5,7,9,11,13H,4,6,8,10,12H2,1H3
Standard InChI Key: FTHJGBUEJVSENS-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HepG2 (196354 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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lef Anthrax lethal factor (7585 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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
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Properties
| Molecular Weight: 360.41 | Molecular Weight (Monoisotopic): 360.1474 | AlogP: 4.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):