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TH1338

CAT: 0931-T28959-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T28959-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1258494-60-8
Target
ADC Cytotoxin, Topoisomerase
Related Pathways
DNA Damage/DNA Repair, Antibody-drug Conjugate/ADC Related
Purity
0.9877
Bioactivity
TH1338 is an orally active derivative of camptothecin with potential anti-cancer activity. TH1338 exhibits significant blood-brain barrier penetration and cytotoxicity, useful for cancer research.
Smiles
NC1=C2C=3C(CN2C(=O)C4=C1[C@](CC)(O)C(=O)OC4)=C(CC)C=5C(N3)=CC=CC5
Molecular Formula
C22H21N3O4
Molecular Weight
391.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-5-Amino-4,11-diethyl-4-hydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione
CAS Number1258494-60-8
PubChem CID53318291
IUPAC Name(19S)-21-amino-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Molecular FormulaC22H21N3O4
Molecular Weight391.4
XLogP0.8
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity834
SMILES
CCC1=C2CN3C(=C(C4=C(C3=O)COC(=O)[C@@]4(CC)O)N)C2=NC5=CC=CC=C51
InChI
InChI=1S/C22H21N3O4/c1-3-11-12-7-5-6-8-15(12)24-18-13(11)9-25-19(18)17(23)16-14(20(25)26)10-29-21(27)22(16,28)4-2/h5-8,28H,3-4,9-10,23H2,1-2H3/t22-/m0/s1
InChIKey
GDSWDKUWTYXXOX-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of (S)-5-Amino-4,11-diethyl-4-hydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione
CAS: 1258494-60-8
CID: 53318291
Formula: C22H21N3O4
MW: 391.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.4
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass391.15320616
Monoisotopic Mass391.15320616
Topological Polar Surface Area106 Ų
Heavy Atom Count29
Formal Charge0
Complexity834
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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CatalogName
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Alternative Products

CatalogName
BUP20837-01TH1338
A13445-10TH1338 10mg
A13445-5TH1338 5mg
A13445-100TH1338 100mg
A13445-50TH1338 50mg
A13445-25TH1338 25mg

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