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Dxd

CAT: 0931-T11249L-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T11249L-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1599440-33-1
Target
ADC Cytotoxin, Topoisomerase
Related Pathways
DNA Damage/DNA Repair, Antibody-drug Conjugate/ADC Related
Purity
>99.99%
Bioactivity
Dxd (OQM5SD32BQ) is a potent DNA topoisomerase I inhibitor (IC50= 0.31 μM) . Dxd was used as a conjugate drug for HER2-targeted ADCs.
Smiles
CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)CO)c(c3Cn1c2=O)c45
Molecular Formula
C26H24FN3O6
Molecular Weight
493.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-((1S,9S)-9-Ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1H,12H-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinolin-1-yl)-2-hydroxyacetamide
CAS Number1599440-33-1
PubChem CID117888634
IUPAC NameN-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide
Molecular FormulaC26H24FN3O6
Molecular Weight493.5
XLogP0
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity1080
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CO)O
InChI
InChI=1S/C26H24FN3O6/c1-3-26(35)15-6-19-23-13(8-30(19)24(33)14(15)10-36-25(26)34)22-17(28-20(32)9-31)5-4-12-11(2)16(27)7-18(29-23)21(12)22/h6-7,17,31,35H,3-5,8-10H2,1-2H3,(H,28,32)/t17-,26-/m0/s1
InChIKey
PLXLYXLUCNZSAA-QLXKLKPCSA-N
Chemical Structure
2D Structure
2D structure of N-((1S,9S)-9-Ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1H,12H-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinolin-1-yl)-2-hydroxyacetamide
CAS: 1599440-33-1
CID: 117888634
Formula: C26H24FN3O6
MW: 493.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.5
XLogP30
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass493.16491366
Monoisotopic Mass493.16491366
Topological Polar Surface Area129 Ų
Heavy Atom Count36
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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