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ID: ALA1338530
Max Phase: Preclinical
Molecular Formula: C16H21N5O
Molecular Weight: 299.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)CCCN2Cc1nnnn1CC1CCCO1
Standard InChI: InChI=1S/C16H21N5O/c1-2-8-15-13(5-1)6-3-9-20(15)12-16-17-18-19-21(16)11-14-7-4-10-22-14/h1-2,5,8,14H,3-4,6-7,9-12H2
Standard InChI Key: GDAOZHYKGUJZPM-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
microRNA 21 64692 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Caspase-1 6235 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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: 299.38 | Molecular Weight (Monoisotopic): 299.1746 | AlogP: 1.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.08 | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):