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Small molecule Experimental

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Chemistry

Mol. Mass

443.35

ALogP

2.7

Rule of 5

Yes

Rule of 3

No
Details
  • SMILES: Br.O=C(NO)c1ccc(Cn2cc(CN[C@@H]3C[C@H]3c3ccccc3)cn2)cc1
  • InChIKey: VYVGGNXALTUECS-CMXBXVFLSA-N
    InChI=1S/C21H22N4O2.BrH/c26-21(24-27)18-8-6-15(7-9-18)13-25-14-16(12-23-25)11-22-20-10-19(20)17-4-2-1-3-5-17;/h1-9,12,14,19-20,22,27H,10-11,13H2,(H,24,26);1H/t19-,20+;/m0./s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL5314919   ChEMBL
jbi-802

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