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ID: ALA1591445
Max Phase: Preclinical
Molecular Formula: C27H28F3N3O3
Molecular Weight: 385.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNc1c(-c2cccc(-c3ccc(OC)cc3)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C25H27N3O.C2HF3O2/c1-4-5-15-26-25-24(27-23-14-9-18(2)17-28(23)25)21-8-6-7-20(16-21)19-10-12-22(29-3)13-11-19;3-2(4,5)1(6)7/h6-14,16-17,26H,4-5,15H2,1-3H3;(H,6,7)
Standard InChI Key: VGBUSRVDVNWUQF-UHFFFAOYSA-N
Associated Targets(Human)
ATM Tchem Serine-protein kinase ATM (4198 Activities)
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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ska Streptokinase A (5805 Activities)
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Plasmodium falciparum (966862 Activities)
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HSP40, subfamily A, putative (505 Activities)
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INS1 (2867 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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vpr Aberrant vpr protein (14595 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: 385.51 | Molecular Weight (Monoisotopic): 385.2154 | AlogP: 6.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 38.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.95 | CX LogP: 5.68 | CX LogD: 5.56 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):