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Exatecan analogue 1

CAT: 0931-T87875-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T87875-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2671770-58-2
Target
ADC Cytotoxin, Topoisomerase
Related Pathways
Antibody-drug Conjugate/ADC Related, DNA Damage/DNA Repair
Bioactivity
Exatecan Analogue 1 (Icp-3), a derivative of Exatecan, is instrumental in the synthesis of antibody-drug conjugates (ADCs) [1].
Smiles
O=C1N2C(C=3C(=C4C=5C(N3)=CC(F)=C(N)C5CCC4)C2)=CC6=C1COC(=O)[C@@]6(CC)O
Molecular Formula
C23H20FN3O4
Molecular Weight
421.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Exatecan analogue 1
CAS Number2671770-58-2
PubChem CID156808007
IUPAC Name(10S)-19-amino-10-ethyl-18-fluoro-10-hydroxy-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)-heptaene-5,9-dione
Molecular FormulaC23H20FN3O4
Molecular Weight421.4
XLogP0.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count31
Formal Charge0
Complexity918
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5CCCC6=C5C(=CC(=C6N)F)N=C4C3=C2)O
InChI
InChI=1S/C23H20FN3O4/c1-2-23(30)14-6-17-20-12(8-27(17)21(28)13(14)9-31-22(23)29)10-4-3-5-11-18(10)16(26-20)7-15(24)19(11)25/h6-7,30H,2-5,8-9,25H2,1H3/t23-/m0/s1
InChIKey
AJJCDEYJWSDNLQ-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of Exatecan analogue 1
CAS: 2671770-58-2
CID: 156808007
Formula: C23H20FN3O4
MW: 421.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.4
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass421.14378429
Monoisotopic Mass421.14378429
Topological Polar Surface Area106 Ų
Heavy Atom Count31
Formal Charge0
Complexity918
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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