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ID: ALA3127728
Max Phase: Preclinical
Molecular Formula: C17H25NO3
Molecular Weight: 291.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)/C=C(C)/C=C/CCC(=O)N1CCCC1=O
Standard InChI: InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5,8,13H,3-4,6-7,9-12H2,1-2H3/b8-5+,14-13+
Standard InChI Key: SHWIXYZQCHEFEH-SEYMNPNRSA-N
Associated Targets(Human)
POLK Tbio DNA polymerase kappa (8653 Activities)
POLH Tchem DNA polymerase eta (21678 Activities)
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POLD1 Tclin DNA polymerase delta subunit 1 (26 Activities)
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POLL Tbio DNA polymerase lambda (184 Activities)
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POLM Tbio DNA-directed DNA/RNA polymerase mu (11 Activities)
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Associated Targets(non-human)
Poll DNA polymerase lambda (4 Activities)
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DNASE1 Deoxyribonuclease-1 (21 Activities)
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pseT Polynucleotide kinase (16 Activities)
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Impdh2 Inosine-5'-monophosphate dehydrogenase 2 (19 Activities)
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DNA-directed RNA polymerase (39 Activities)
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pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
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43 DNA polymerase (13 Activities)
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PolD1 DNA polymerase delta catalytic subunit (4 Activities)
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PolA1 DNA polymerase alpha catalytic subunit (5 Activities)
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DNTT DNA nucleotidylexotransferase (17 Activities)
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Polb DNA polymerase beta (216 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: 291.39 | Molecular Weight (Monoisotopic): 291.1834 | AlogP: 3.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 54.45 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.61 |
References
| 1. Mizushina Y, Suzuki-Fukudome H, Takeuchi T, Takemoto K, Kuriyama I, Yoshida H, Kamisuki S, Sugawara F.. (2014) Formosusin A, a novel specific inhibitor of mammalian DNA polymerase β from the fungus Paecilomyces formosus., 22 (3): [PMID:24411199] [10.1016/j.bmc.2013.12.038] |
Source
Source(1):