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ID: ALA1501269
Max Phase: Preclinical
Molecular Formula: C17H20ClNO3
Molecular Weight: 321.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12
Standard InChI: InChI=1S/C17H20ClNO3/c1-10-3-5-19(6-4-10)9-13-16(21)14(18)8-12-11(2)7-15(20)22-17(12)13/h7-8,10,21H,3-6,9H2,1-2H3
Standard InChI Key: RFTWGDGBJJMPDA-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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YWHAG Tchem 14-3-3 protein gamma (58 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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ESR2 Tclin Estrogen receptor beta (9272 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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GLA Tclin Alpha-galactosidase A (5444 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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mex-5 Zinc finger protein mex-5 (1676 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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FTL Ferritin light chain (43324 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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M1AAP Zinc aminopeptidase (902 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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 |
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Properties
| Molecular Weight: 321.80 | Molecular Weight (Monoisotopic): 321.1132 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.68 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.10 | CX Basic pKa: 8.64 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.55 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):