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ID: ALA1982915
Max Phase: Preclinical
Molecular Formula: C23H33N7
Molecular Weight: 407.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1)c1ccccc1
Standard InChI: InChI=1S/C23H33N7/c1-19(20-13-7-6-8-14-20)27-28-21-24-22(29-15-9-2-3-10-16-29)26-23(25-21)30-17-11-4-5-12-18-30/h6-8,13-14H,2-5,9-12,15-18H2,1H3,(H,24,25,26,28)/b27-19+
Standard InChI Key: KAQRLNJVFKEYIR-ZXVVBBHZSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysosomal alpha-glucosidase 35701 Activities
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Neuropeptide S receptor 15785 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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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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Nuclear receptor ROR-gamma 89407 Activities
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Streptokinase A 5805 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 Activities
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Voltage-gated potassium channel subunit Kv7.2 268 Activities
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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: 407.57 | Molecular Weight (Monoisotopic): 407.2797 | AlogP: 4.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.54 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -7.54 | CX Basic pKa: 11.25 | CX LogP: 6.37 | CX LogD: 5.98 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):