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N-(5-Benzyl-1H-imidazol-2-yl)cyclohexanecarboxmide

ID: ALA4225353

Chembl Id: CHEMBL4225353

PubChem CID: 145968991

Max Phase: Preclinical

Molecular Formula: C16H21N3

Molecular Weight: 255.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  c1ccc(Cc2cnc(NC3CCCCC3)[nH]2)cc1

Standard InChI:  InChI=1S/C16H21N3/c1-3-7-13(8-4-1)11-15-12-17-16(19-15)18-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H2,17,18,19)

Standard InChI Key:  KMTWAAJWTMPNQR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4225353

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Associated Targets(non-human)

Histoplasma capsulatum (403 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
P388D1 (38 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

Calculated Properties

Molecular Weight: 255.36Molecular Weight (Monoisotopic): 255.1735AlogP: 3.75#Rotatable Bonds: 4
Polar Surface Area: 40.71Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.43CX Basic pKa: 8.20CX LogP: 3.67CX LogD: 2.99
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.87Np Likeness Score: -0.56

References

1. Ishita K, Stefanopoulos S, Khalil A, Cheng X, Tjarks W, Rappleye CA..  (2018)  Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans.,  26  (9): [PMID:29580849] [10.1016/j.bmc.2018.01.024]

Source