(4-NH2)-Exatecan is a topoisomerase inhibitor analogue that may be utilized in the synthesis/preparation of active molecules for antibody conjugation (ADC). For more details, check and find compound A from the patent US20200306243A1.

Physicochemical Properties

Molecular Formula	C23H21N3O4
Molecular Weight	403.43
Exact Mass	403.153
CAS #	2495742-21-5
PubChem CID	44314630
Appearance	Light yellow to yellow solid powder
LogP	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	30
Complexity	882
Defined Atom Stereocenter Count	1
SMILES	N1C2C3=C(CCCC3=C3CN4C(C=13)=CC1[C@](CC)(O)C(=O)OCC=1C4=O)C(N)=CC=2
InChi Key	VMSFUDYSPMXQSY-QHCPKHFHSA-N
InChi Code	InChI=1S/C23H21N3O4/c1-2-23(29)15-8-18-20-13(9-26(18)21(27)14(15)10-30-22(23)28)11-4-3-5-12-16(24)6-7-17(25-20)19(11)12/h6-8,29H,2-5,9-10,24H2,1H3/t23-/m0/s1
Chemical Name	(10S)-19-amino-10-ethyl-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(24),17,19-heptaene-5,9-dione
Synonyms	(4-NH2)-Exatecan; 2495742-21-5; (S)-4-Amino-9-ethyl-9-hydroxy-2,3,12,15-tetrahydrobenzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13(1H,9H)-dione; 4-NH2-Exatecan; KS3PUK9CBE; CHEMBL407163; SCHEMBL22463119; WLZ3814;
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets	Topoisomerase; Camptothecins
ln Vitro	(4-NH2)-Exatecan is a linker that joins ligand units; it is distinguished by the inclusion of a (NH2) functional group at position 4 of the parent molecule and is attached to the residue in a placeable way [1].
References	[1]. Compounds and conjugates thereof. US20200306243A1.
Additional Infomation	Nineteen ring A- and F-modified hexacyclic analogues of camptothecin were synthesized by Friedländer condensation of appropriately substituted bicyclic amino ketones with tricyclic ketone and were evaluated for cytotoxicity and topoisomerase I inhibitory activity. Seventeen of the compounds showed cytotoxic effects comparable or superior to those of 7-ethyl-10-hydroxycamptothecin (SN-38) against mouse leukemia P388 and human tumor cell lines HOC-21 and QG-56. Introduction of a compact and inductively electron-withdrawing substituent such as a hydroxy, methoxy, chloro, or fluoro group into position 5 of ring A of the hexacyclic compound remarkably increased the antitumor activity. The potency of topoisomerase I inhibition of these compounds showed good correlation with their cytotoxicity. Among them, the 4-methyl-5-fluoro hexacyclic compound was the most potent of all and was 10 times as active as SN-38 in in vitro antitumor activity. https://pubmed.ncbi.nlm.nih.gov/9632364/

Solubility Data

Solubility (In Vitro)	DMSO : 100 mg/mL (247.87 mM)
Solubility (In Vivo)	10% DMSO+ 40% PEG300+ 5% Tween-80+ 45% saline : 2.5 mg/mL (6.20 mM) (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.4787 mL	12.3937 mL	24.7874 mL
	5 mM	0.4957 mL	2.4787 mL	4.9575 mL
	10 mM	0.2479 mL	1.2394 mL	2.4787 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.