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7-2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylsulfanyl)-acetamide-3-{3-hydroxy-2-methyl-6-[3,5,12-trihydroxy-3-(2-hydroxy-acetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-naphthacen-1-yloxy]-tetrahydro-pyran-4-ylcarbamoyloxymethyl}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ID: ALA263250

PubChem CID: 44278687

Max Phase: Preclinical

Molecular Formula: C44H49N3O22S2

Molecular Weight: 1036.01

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSC4OC(CO)C(O)C(O)C4O)[C@H]3SC2)C(O)C(C)O1

Standard InChI:  InChI=1S/C44H49N3O22S2/c1-14-31(52)18(45-43(63)66-11-15-12-70-40-29(39(60)47(40)30(15)41(61)62)46-23(51)13-71-42-38(59)37(58)34(55)21(9-48)69-42)6-24(67-14)68-20-8-44(64,22(50)10-49)7-17-26(20)36(57)28-27(33(17)54)32(53)16-4-3-5-19(65-2)25(16)35(28)56/h3-5,14,18,20-21,24,29,31,34,37-38,40,42,48-49,52,54-55,57-59,64H,6-13H2,1-2H3,(H,45,63)(H,46,51)(H,61,62)/t14?,18?,20-,21?,24?,29+,31?,34?,37?,38?,40+,42?,44-/m0/s1

Standard InChI Key:  NWFVSBGBOKPXJL-OOCNKSAFSA-N

Molfile:  

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M  END

Associated Targets(Human)

H2981 cell line (49 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 1036.01Molecular Weight (Monoisotopic): 1035.2249AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Vrudhula VM, Svensson HP, Senter PD..  (1995)  Cephalosporin derivatives of doxorubicin as prodrugs for activation by monoclonal antibody-beta-lactamase conjugates.,  38  (8): [PMID:7731023] [10.1021/jm00008a016]

Source