ACBI3

ACBI3
Identifiers
	IUPAC name (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;
CAS Number	2938169-76-5;
PubChem CID	169449364;
ChemSpider	129422922;
Chemical and physical data
Formula	C50H62N14O6S2
Molar mass	1019.26 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O;
	InChI InChI=1S/C50H62N14O6S2/c1-29(2)42(47(68)63-25-34(66)22-38(63)46(67)55-37(27-65)32-11-13-33(14-12-32)43-31(4)54-28-71-43)64-26-40(58-60-64)69-21-7-6-18-61-19-9-20-62(30(3)24-61)49-53-17-15-36(56-49)45-57-48(70-59-45)50(5)16-8-10-39-41(50)35(23-51)44(52)72-39/h11-15,17,26,28-30,34,37-38,42,65-66H,6-10,16,18-22,24-25,27,52H2,1-5H3,(H,55,67)/t30-,34+,37-,38-,42-,50-/m0/s1; Key:DQRZNYPHOWVXPQ-YDUPODKQSA-N;

ACBI3 is an experimental anticancer drug which is one of the first examples of a proteolysis targeting chimera or PROTAC. It is a bifunctional molecule with two halves joined by a linker; one half binds to a protein found in various forms of cancer cell called Kirsten rat sarcoma virus or KRAS, while the other half binds E3 ligase which triggers the cell's natural protein degradation mechanisms so that the entire complex is broken down. In early stage testing, it was able to target 13 of the 17 most common mutated forms of KRAS found in cancer cells, allowing selective targeting of a wide range of cancer types. While this particular molecule is still at an early developmental stage and may be unlikely to be approved as a medicine itself, it is an important proof of concept which is likely to lead to the development of a range of related PROTAC type anticancer drugs.^[1]^[2]^[3]^[4]

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ACBI3

See also

References

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