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ID: ALA1338358
Max Phase: Preclinical
Molecular Formula: C23H21NO
Molecular Weight: 327.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(C)c(C(=O)c2ccc3ccccc3c2)c2ccccc21
Standard InChI: InChI=1S/C23H21NO/c1-3-14-24-16(2)22(20-10-6-7-11-21(20)24)23(25)19-13-12-17-8-4-5-9-18(17)15-19/h4-13,15H,3,14H2,1-2H3
Standard InChI Key: ZNIBIJIBEXSCNO-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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THPO Tbio Thrombopoietin (834 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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HEK293 (82097 Activities)
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SH-SY5Y (11521 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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Cruzipain (33337 Activities)
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nfo Endonuclease 4 (425 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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lef Anthrax lethal factor (7585 Activities)
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Chrm1 Muscarinic acetylcholine receptor M1 (3437 Activities)
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pfk 6-phospho-1-fructokinase (7870 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 327.43 | Molecular Weight (Monoisotopic): 327.1623 | AlogP: 5.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 22.00 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 5.82 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -0.68 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. Mangiatordi GF, Intranuovo F, Delre P, Abatematteo FS, Abate C, Niso M, Creanza TM, Ancona N, Stefanachi A, Contino M.. (2020) Cannabinoid Receptor Subtype 2 (CB2R) in a Multitarget Approach: Perspective of an Innovative Strategy in Cancer and Neurodegeneration., 63 (23.0): [PMID:33094613] [10.1021/acs.jmedchem.0c01357] |
Source
Source(2):