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ID: ALA1613572
Max Phase: Preclinical
Molecular Formula: C16H26N4O3
Molecular Weight: 322.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(C(=O)C1CCC1)c1c(N)n(CCC)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C16H26N4O3/c1-3-5-10-19(15(22)11-7-6-8-11)12-13(17)20(9-4-2)16(23)18-14(12)21/h11H,3-10,17H2,1-2H3,(H,18,21,23)
Standard InChI Key: WFWHLFXANSKRNB-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Geminin 128009 Activities
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Associated Targets(non-human)
6-phospho-1-fructokinase 7870 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: 322.41 | Molecular Weight (Monoisotopic): 322.2005 | AlogP: 1.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.20 | CX Basic pKa: | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):