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ID: ALA1563939
Max Phase: Preclinical
Molecular Formula: C16H20N6O
Molecular Weight: 312.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
Standard InChI: InChI=1S/C16H20N6O/c1-2-7-23-12-8-10-11(9-17)16(22-5-3-4-6-22)21-15(19)13(10)14(18)20-12/h8H,2-7H2,1H3,(H2,18,20)(H2,19,21)
Standard InChI Key: SFOWVXGRGNFIHI-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
Serine/threonine-protein phosphatase 127 Activities
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Sentrin-specific protease 8 1687 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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Apoptotic protease-activating factor 1 1188 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Caspase-3 3632 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Caspase-6 1213 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: 312.38 | Molecular Weight (Monoisotopic): 312.1699 | AlogP: 2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.62 | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):