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ID: ALA1789978
Max Phase: Preclinical
Molecular Formula: C18H26N6O2
Molecular Weight: 322.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N.O.O
Standard InChI: InChI=1S/C18H22N6.2H2O/c1-23-7-4-17(5-8-23)15-10-24(2)6-3-13(15)14(9-19)16(22)18(17,11-20)12-21;;/h3,15H,4-8,10,22H2,1-2H3;2*1H2
Standard InChI Key: KKCXMWCMCPRNGU-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Alpha-galactosidase A 5444 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Troponin, cardiac muscle 276 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Keap1/Nrf2 1722 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 322.42 | Molecular Weight (Monoisotopic): 322.1906 | AlogP: 0.97 | #Rotatable Bonds: 0 |
| Polar Surface Area: 103.87 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.52 | CX LogP: -1.23 | CX LogD: -4.53 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: 0.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):