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Small molecule Experimental
AACT MeSH PubChem

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Chemistry

Mol. Mass

635.16

ALogP

4.26

Rule of 5

No

Rule of 3

No
Details
  • SMILES: C=CCc1c(OC(=O)N2CCC(N3CCCCC3)CC2)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC.Cl
  • InChIKey: UWNITDCAZZJJFF-GXUZKUJRSA-N
    InChI=1S/C34H38N4O6.ClH/c1-3-8-23-24-17-21-19-38-28(18-26-25(31(38)39)20-43-32(40)34(26,42)4-2)30(21)35-27(24)9-10-29(23)44-33(41)37-15-11-22(12-16-37)36-13-6-5-7-14-36;/h3,9-10,17-18,22,42H,1,4-8,11-16,19-20H2,2H3;1H/t34-;/m0./s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4297325   ChEMBL
simmitecan

CHEMBL4301491   ChEMBL
simmitecan

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