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Chemical structure of Antifungal agent 112

GC75828

Antifungal agent 112

Also known as N,1-diphenylpyrazolo[3,4-d]pyrimidin-4-amine

Antifungal agent 112 (Compound 1e) exhibits antifungal activity against Candida albicans, Aspergillus niger and Aspergillus fumigatus with MIC of 0·0024, 0·0022 and 0·0028 M, respectively

ChemicalCAS68380-53-0MW287.32FormulaC17H13N5
CAS number
68380-53-0
Molecular weight
287.32
Formula
C17H13N5
Solubility
DMSO: 25 mg/mL (87·01 mM; Need ultrasonic)
InChIKey
LGPHOPXOHBUOCX-UHFFFAOYSA-N
Catalogue number
GC75828
Brand
GLPBIO
Computed properties PubChem CID 219759 · XLogP 3.7 · TPSA 55.6 Ų · H-bond donors 1
XLogP
3.7
TPSA
55.6 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
22

SMILES C1=CC=C(C=C1)NC2=C3C=NN(C3=NC=N2)C4=CC=CC=C4

Computed descriptors from PubChem (CID 219759), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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