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ID: ALA3211879
Max Phase: Preclinical
Molecular Formula: C10H17NO
Molecular Weight: 167.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/C(N)=O
Standard InChI: InChI=1S/C10H17NO/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H2,11,12)/b9-7+
Standard InChI Key: JJYIOZSRKCDLFJ-VQHVLOKHSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 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: 167.25 | Molecular Weight (Monoisotopic): 167.1310 | AlogP: 2.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.09 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.51 | Np Likeness Score: 1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):