Bacillimidazole D

ID: ALA5271521

Chembl Id: CHEMBL5271521

Max Phase: Preclinical

Molecular Formula: C26H29N4+

Molecular Weight: 397.55

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(C)[n+](CCc2c[nH]c3ccccc23)c(C)n1CCc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C26H29N4/c1-18-19(2)30(15-13-22-17-28-26-11-7-5-9-24(22)26)20(3)29(18)14-12-21-16-27-25-10-6-4-8-23(21)25/h4-11,16-17,27-28H,12-15H2,1-3H3/q+1

Standard InChI Key:  IGUSZHRTILFIOL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5271521

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Associated Targets(Human)

HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-1080 (3966 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WI-38 (2654 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Lacticaseibacillus paracasei (34 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brevibacterium epidermidis (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NIH3T3 (5395 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 397.55Molecular Weight (Monoisotopic): 397.2387AlogP: 5.15#Rotatable Bonds: 6
Polar Surface Area: 40.39Molecular Species: NEUTRALHBA: 1HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 0.26CX LogD: 0.26
Aromatic Rings: 5Heavy Atoms: 30QED Weighted: 0.37Np Likeness Score: -0.22

References

1. Ham SL, Lee TH, Kim KJ, Kim JH, Hwang SJ, Lee SH, Yu JS, Kim KH, Lee HJ, Lee W, Kim CS..  (2023)  Discovery and Biosynthesis of Imidazolium Antibiotics from the Probiotic Bacillus licheniformis.,  86  (4): [PMID:36921254] [10.1021/acs.jnatprod.2c01032]

Source