1-((5-Bromothiophen-2-yl)-(4-methylpiperidin-1-yl)-methyl)naphthalen-2-ol

ID: ALA3793306

Chembl Id: CHEMBL3793306

PubChem CID: 127028874

Max Phase: Preclinical

Molecular Formula: C21H22BrNOS

Molecular Weight: 416.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1CCN(C(c2ccc(Br)s2)c2c(O)ccc3ccccc23)CC1

Standard InChI:  InChI=1S/C21H22BrNOS/c1-14-10-12-23(13-11-14)21(18-8-9-19(22)25-18)20-16-5-3-2-4-15(16)6-7-17(20)24/h2-9,14,21,24H,10-13H2,1H3

Standard InChI Key:  KCOFMSWKUXIXJA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3793306

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Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterobacter cloacae (7976 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Citrobacter freundii (1864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Proteus vulgaris (5823 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: 416.38Molecular Weight (Monoisotopic): 415.0605AlogP: 6.19#Rotatable Bonds: 3
Polar Surface Area: 23.47Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.95CX Basic pKa: 9.28CX LogP: 5.40CX LogD: 4.95
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.55Np Likeness Score: -0.85

References

1. Roman G, Năstasă V, Bostănaru AC, Mareş M..  (2016)  Antibacterial activity of Mannich bases derived from 2-naphthols, aromatic aldehydes and secondary aliphatic amines.,  26  (10): [PMID:27040660] [10.1016/j.bmcl.2016.03.098]

Source