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(1R,9R) -rel-Exatecan

CAT: 0804-HY-13631QSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-13631QSize:1 Each
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Description
(1R,9R) -rel-Exatecan is a L-Dp derivative. (1R,9R) -rel-Exatecan can be produced by the cleavage of L-Dp (a drug-linker) under cellular conditions[1].
CAS Number
2984284-95-7
UNSPSC
12352005
Target
Drug Derivative
Related Pathways
Others
Field of Research
Others
Smiles
N[C@H]1C2=C3C(C(N4C3)=CC([C@@](O)(C(OC5)=O)CC)=C5C4=O)=NC6=CC(F)=C(C)C(CC1)=C62
Molecular Formula
C24H22FN3O4
Molecular Weight
435.45
References & Citations
[1]Paul Hogg, et al. Anti-claudin-6 conjugates. US20250121084A1. United States. 2024-10-16.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(1R,9R)-1-amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-1,2,3,9,12,15-hexahydro-10H,13H-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione
CAS Number2984284-95-7
PubChem CID58636413
IUPAC Name(10R,23R)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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 FormulaC24H22FN3O4
Molecular Weight435.4
XLogP0.4
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity950
SMILES
CC[C@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O
InChI
InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m1/s1
InChIKey
ZVYVPGLRVWUPMP-VOIUYBSRSA-N
Chemical Structure
2D Structure
2D structure of (1R,9R)-1-amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-1,2,3,9,12,15-hexahydro-10H,13H-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione
CAS: 2984284-95-7
CID: 58636413
Formula: C24H22FN3O4
MW: 435.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.4
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass435.15943435
Monoisotopic Mass435.15943435
Topological Polar Surface Area106 Ų
Heavy Atom Count32
Formal Charge0
Complexity950
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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