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Also known as: 177lu-tetraxetan-hh1, 177lu-dota-hh1, Unii-054zp16k2q, 054zp16k2q, Who 10078, Lutetium (lu177) lilotomab satetraxetan

Molecular Formula

C₃₀H₄₄LuN₇O₁₀S

Molecular Weight

871.7 g/mol

InChI Key

JKXKGIYHPWESMW-NARNYJRYSA-K

Lutetium Lu 177 Lilotomab-satetraxetan is a radioconjugate consisting of lilotomab, a murine immunoglobulin G1 (IgG1) antibody directed against the CD37 antigen, conjugated via the chelating agent 2-(4-isothiocyanatobenzyl)-1,4,7,10-tetraazacyclododecane-tetraacetic acid (p-SCN-Bn-DOTA) with potential antineoplastic activities. Upon administration of lutetium Lu 177 lilotomab-satetraxetan, the lilotomab moiety binds to CD37 expressed on certain tumor cells. Upon binding, lutetium Lu 177 lilotomab-satetraxetan delivers a cytotoxic dose of beta radiation to CD37-expressing cells. CD37 is a transmembrane glycoprotein expressed at high-levels on B-cells and to a lesser extent on T-cells and myeloid cells, and is frequently overexpressed in certain B-cell lymphomas.

1 2D Structure

177Lu Lilotomab Satetraxetan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-6-[[4-[[(2R)-1,4,7,10-tetrakis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoate;hydron;lutetium-177(3+)

2.1.2 InChI

InChI=1S/C30H47N7O10S.Lu/c31-24(29(46)47)3-1-2-8-32-30(48)33-22-6-4-21(5-7-22)15-23-16-36(19-27(42)43)12-11-34(17-25(38)39)9-10-35(18-26(40)41)13-14-37(23)20-28(44)45;/h4-7,23-24H,1-3,8-20,31H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,32,33,48);/q;+3/p-3/t23-,24+;/m1./s1/i;1+2

2.1.3 InChI Key

JKXKGIYHPWESMW-NARNYJRYSA-K

2.1.4 Canonical SMILES

[H+].[H+].C1CN(CCN(C(CN(CCN1CC(=O)[O-])CC(=O)[O-])CC2=CC=C(C=C2)NC(=S)NCCCCC(C(=O)[O-])N)CC(=O)[O-])CC(=O)[O-].[Lu+3]

2.1.5 Isomeric SMILES

[H+].[H+].C1CN(CCN([C@@H](CN(CCN1CC(=O)[O-])CC(=O)[O-])CC2=CC=C(C=C2)NC(=S)NCCCC[C@@H](C(=O)[O-])N)CC(=O)[O-])CC(=O)[O-].[177Lu+3]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 177lu-dota-hh1

2. 177lu-tetraxetan-tetulomab

3. 177lu-tetulomab

4. Betalutin

5. Tetulomab Tetraxetan Lu-177

2.2.2 Depositor-Supplied Synonyms

1. 177lu-tetraxetan-hh1

2. 177lu-dota-hh1

3. Unii-054zp16k2q

4. 054zp16k2q

5. Who 10078

6. Lutetium (lu177) Lilotomab Satetraxetan

7. Lutetium (177lu) Lilotomab Satetraxetan [inn]

8. Lutetium (lu177) Lilotomab Satetraxetan [usan]

9. 1453362-90-7

10. Immunoglobulin G1-kappa, Anti-(homo Sapiens Cd37 (tspan26, Tetraspanin-26)), Mus Musculus Monoclonal Antibody, Lutetium (lu 177) Radiolabelled Satetraxetan (dota Derivative) Conjugate

2.3 Create Date

2018-05-07

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₄LuN₇O₁₀S
Molecular Weight	871.7 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	12
Exact Mass	871.23080 g/mol
Monoisotopic Mass	871.23080 g/mol
Topological Polar Surface Area	296 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1050
Isotope Atom Count	1
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4