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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
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Calculated Properties
Molecular Weight: 255.36 | Molecular Weight (Monoisotopic): 255.1735 | AlogP: 3.75 | #Rotatable Bonds: 4 |
Polar Surface Area: 40.71 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.43 | CX Basic pKa: 8.20 | CX LogP: 3.67 | CX LogD: 2.99 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np 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] |