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ID: ALA3208997
Max Phase: Preclinical
Molecular Formula: C18H18N4O2
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1
Standard InChI: InChI=1S/C18H18N4O2/c1-14-3-5-15(6-4-14)11-24-17-8-7-16(9-18(17)23-2)10-21-22-12-19-20-13-22/h3-10,12-13H,11H2,1-2H3/b21-10+
Standard InChI Key: MHWBEAKNLVAWFJ-UFFVCSGVSA-N
Associated Targets(Human)
Neuropeptide Y receptor type 1 5019 Activities
microRNA 21 64692 Activities
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Neuropeptide Y receptor type 2 3731 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Saccharomyces cerevisiae 19171 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: 322.37 | Molecular Weight (Monoisotopic): 322.1430 | AlogP: 3.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.53 | 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: 0.75 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):