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ID: ALA1719626
Max Phase: Preclinical
Molecular Formula: C16H26N4O4
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC(C)C(=NNC(N)=O)C(C(O)CC2CCC(=O)NC2=O)C1
Standard InChI: InChI=1S/C16H26N4O4/c1-8-5-9(2)14(19-20-16(17)24)11(6-8)12(21)7-10-3-4-13(22)18-15(10)23/h8-12,21H,3-7H2,1-2H3,(H3,17,20,24)(H,18,22,23)
Standard InChI Key: GDXCTNPDYIIQKV-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Geminin 128009 Activities
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Photoreceptor-specific nuclear receptor 502 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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Giardia 1682 Activities
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HSP90 947 Activities
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Alpha trans-inducing protein (VP16) 945 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: 338.41 | Molecular Weight (Monoisotopic): 338.1954 | AlogP: 0.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 1.28 | CX LogP: 0.25 | CX LogD: 0.25 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: 0.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):