pegamotecan Report issue

Small molecule Experimental
AACT ChEMBL DrugBank MeSH PubChem

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Chemistry

Mol. Mass

980.98

ALogP

3.32

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC[C@@]1(OC(=O)[C@H](C)NC(=O)COCCOCC(=O)N[C@@H](C)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
  • InChIKey: DZNNFZGDBUXWMV-ZUWDIFAMSA-N
    InChI=1S/C52H48N6O14/c1-5-51(35-19-39-43-31(17-29-11-7-9-13-37(29)55-43)21-57(39)45(61)33(35)23-69-49(51)65)71-47(63)27(3)53-41(59)25-67-15-16-68-26-42(60)54-28(4)48(64)72-52(6-2)36-20-40-44-32(18-30-12-8-10-14-38(30)56-44)22-58(40)46(62)34(36)24-70-50(52)66/h7-14,17-20,27-28H,5-6,15-16,21-26H2,1-4H3,(H,53,59)(H,54,60)/t27-,28-,51-,52-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL3989476   ChEMBL
pegamotecan *

CHEMBL2104977   ChEMBL

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