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ID: ALA3210899
Max Phase: Preclinical
Molecular Formula: C15H20N4O2
Molecular Weight: 288.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCC2
Standard InChI: InChI=1S/C15H20N4O2/c1-4-21-15(20)14-13(17-10-18(2)3)11(9-16)12-7-5-6-8-19(12)14/h10H,4-8H2,1-3H3/b17-10+
Standard InChI Key: MZJYKUBJAKVQSO-LICLKQGHSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Glycoprotein hormones alpha chain 29278 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 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: 288.35 | Molecular Weight (Monoisotopic): 288.1586 | AlogP: 2.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.22 | CX LogP: 1.71 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: -1.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):