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ID: ALA1313542
Max Phase: Preclinical
Molecular Formula: C20H31N3O
Molecular Weight: 329.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=NC[C@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1
Standard InChI: InChI=1S/C20H31N3O/c21-20-22-15-18(14-17-9-11-19(24)12-10-17)23(20)13-5-4-8-16-6-2-1-3-7-16/h9-12,16,18,24H,1-8,13-15H2,(H2,21,22)/t18-/m0/s1
Standard InChI Key: NITXILIYZADBDB-SFHVURJKSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
microRNA 21 64692 Activities
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Beta-glucocerebrosidase 14647 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Jurkat 10389 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Multidrug resistance protein CDR2 47 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: 329.49 | Molecular Weight (Monoisotopic): 329.2467 | AlogP: 3.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.85 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.11 | CX Basic pKa: 11.43 | CX LogP: 3.99 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: 0.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):