Fumiformamide

ID: ALA1813655

Chembl Id: CHEMBL1813655

PubChem CID: 53387666

Max Phase: Preclinical

Molecular Formula: C19H18N2O7S

Molecular Weight: 418.43

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Fumiformamide | FUMIFORMAMIDE|CHEBI:68204|CHEMBL1813655|Q27136697

Canonical SMILES:  COc1ccc(/C=C(NC=O)/C(=C/c2ccc(OS(=O)(=O)O)cc2)NC=O)cc1

Standard InChI:  InChI=1S/C19H18N2O7S/c1-27-16-6-2-14(3-7-16)10-18(20-12-22)19(21-13-23)11-15-4-8-17(9-5-15)28-29(24,25)26/h2-13H,1H3,(H,20,22)(H,21,23)(H,24,25,26)/b18-10-,19-11-

Standard InChI Key:  RENNWVCPMZUVQU-BJPQZVBLSA-N

Alternative Forms

  1. Parent:

    ALA1813655

    FUMIFORMAMIDE

Associated Targets(Human)

HOP-92 (41141 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SF-295 (48000 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-251 (51189 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Malme-3M (44254 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-28 (48833 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-5 (47095 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
UACC-62 (47335 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-OV-3 (52876 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A498 (42825 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACHN (49357 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MOLT-4 (49676 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Burkholderia thailandensis (182 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium incarnatum (10 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: 418.43Molecular Weight (Monoisotopic): 418.0835AlogP: 1.75#Rotatable Bonds: 10
Polar Surface Area: 131.03Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: -2.01CX Basic pKa: CX LogP: 0.83CX LogD: -1.55
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.30Np Likeness Score: 0.39

References

1. Zuck KM, Shipley S, Newman DJ..  (2011)  Induced production of N-formyl alkaloids from Aspergillus fumigatus by co-culture with Streptomyces peucetius.,  74  (7): [PMID:21667925] [10.1021/np200255f]

Source