Formosusin C

ID: ALA3127729

Chembl Id: CHEMBL3127729

PubChem CID: 76321990

Max Phase: Preclinical

Molecular Formula: C17H25NO3

Molecular Weight: 291.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(/C=C/CCC(=O)N1CCCC1=O)=C\C1CCCCO1

Standard InChI:  InChI=1S/C17H25NO3/c1-14(13-15-8-4-5-12-21-15)7-2-3-9-16(19)18-11-6-10-17(18)20/h2,7,13,15H,3-6,8-12H2,1H3/b7-2+,14-13+

Standard InChI Key:  MQFDZDSLEBWGRN-WFHWPNACSA-N

Associated Targets(Human)

POLK Tbio DNA polymerase kappa (8653 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLH Tchem DNA polymerase eta (21678 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLM Tbio DNA-directed DNA/RNA polymerase mu (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLD1 Tclin DNA polymerase delta subunit 1 (26 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLL Tbio DNA polymerase lambda (184 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Poll DNA polymerase lambda (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNASE1 Deoxyribonuclease-1 (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pseT Polynucleotide kinase (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Impdh2 Inosine-5'-monophosphate dehydrogenase 2 (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNA-directed RNA polymerase (39 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
43 DNA polymerase (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PolD1 DNA polymerase delta catalytic subunit (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PolA1 DNA polymerase alpha catalytic subunit (5 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNTT DNA nucleotidylexotransferase (17 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Polb DNA polymerase beta (216 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 291.39Molecular Weight (Monoisotopic): 291.1834AlogP: 2.99#Rotatable Bonds: 5
Polar Surface Area: 46.61Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.12CX LogD: 2.12
Aromatic Rings: Heavy Atoms: 21QED Weighted: 0.73Np Likeness Score: 0.69

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