CXCR4 gamete molecular structure and method thereof

A compound of formula D-L2(-B)-L1-A or a pharmaceutically acceptable salt thereof, wherein the structure A of the formula is cyclo (D-3-iodo-Tyr-[NMe]-D-Orn(-L1-)-Arg-2-Nal-Gly), and an amide bond is formed by a branched amino group (—NH2) of Orn molecule and a carboxylic acid group (—COOH) of L1, wherein the L1 structure has a two-end connection function including type L1-I and type L1-II, wherein the L2 structure has a three-end connection function including type L2-I and type L2-II, wherein the compound of formula D-L2(-B)-L1-A or a pharmaceutically acceptable salt thereof comprises CXCR4 binding active structure A, albumin binding active structure B and radioactive chelator structure D;

• wherein the type L1-I provides a carboxylic acid group at one end, and provides an amino group at the other end, wherein the carboxylic acid group end is connected to the structure A to form an amide bond, wherein the amino group end is connected to any molecule of L2-I or L2-II structure to form an amide bond, and wherein the L1-I is selected from one of the group consisting of 1 to 26 molecular structures listed in Table 1;
• wherein the Type L1-II provides a carboxylic acid groups at both ends, one end of the carboxylic acid group and the structure A form an amide bond, and the other end of the carboxylic acid group and any molecule of
• the type L2-I form an amide bond, and wherein the L1-II is selected from one of the group consisting of 1 to 9 molecular structures listed in Table 2;
• wherein the type L2-I provides an α-carboxylate, and α-amino and a branched amino molecule, wherein the α-amino group and a chelator structure D form an amide bond, and the branched amino group and the structure B-I form an amide bond, the α-carboxylic acid group end and any structure of L1-I form amide bond;
• wherein the α-amino group and structure D form an amide bond, and the branched amino group and any structure of L1-II form a amide bond, and the α-carboxylic acid group end and structure B-II form amide bond;
• wherein the branched amino group and structure D form an amide bond, and the α-amino group and any structure of L1-II form an amide bond, and the α-carboxylic acid group end and the structure B—II form an amide bond, and wherein L2-I is selected from one of the group consisting of 1 to 3 molecular structures listed in Table 3;
• wherein L2-II provides an α-carboxylic acid group, a branched carboxylic acid group and α-amino molecules, wherein the α-amino end and structure D form an amide bond, the α-carboxylic acid group end and the B-II form an amide bond, and the branched carboxylic acid group end forms an amide bond with any structure of L1-I;
• wherein the α-amino end and the D structure form an amide bond, the branched carboxylic acid group end and the B-II form an amide bond, and the α-carboxylic acid group end forms an amide bond with any structure of L1-I, and wherein the L2-II is selected from one of the group consisting of 1 to 4 molecular structures listed in Table 4;
• wherein the B structure having type B-I and type B-II is connected with L2, wherein a carboxylic acid group and the L2-I of the B-I structure form an amide bond, and wherein the B-I structure is selected from the group consisting of 1 to 12 molecular structures listed in Table 5;
• wherein B-II having an amino group to form an amide bond with L2-II, and B—II is selected from one of the group consisting of molecular structures 1 to 11 listed in Table 6;
• and
• wherein the chelator D is a polycarboxylic macrocyclic structure DOTA or DOTAGA capable of binding with a positive trivalent metal ion M, and the trivalent metal ion M is selected from 111In, 68Ga, 67Ga, 90Y or 177Lu.