motixafortide [5300]



motixafortide


SMILES N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
InChIKey JJVZSYKFCOBILL-MKMRYRNGSA-N
Sequence RRXCYXKKPYRXCR
HELM PEPTIDE1{[*C(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(cc1)F |$_R2;;;;;;;;;;;;;;;;;;;;$|].R.[Nal].C.Y.[Cit].K.K.P.Y.R.[Cit].C.R.[am]}$PEPTIDE1,PEPTIDE1,4:R3-13:R3$$$

Chemical Properties

Hydrogen bond acceptors 27
Hydrogen bond donors 34
Rotatable bonds 49
Log P -4.886
Molecular weight (Da) 2158.1
Stereochemistry info unspecified

Database connections

Model (AF2) CXCR4
Model (Boltz2) CXCR4

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

motixafortide


Drug properties

Molecular type Peptide
Physiological/Surrogate Surrogate
Approved drug Yes

Distribution across phases (no. indications)

Phase I 0
Phase II 0
Phase III 0
Phase IV 1

Database connections

Model (AF2) CXCR4
Model (Boltz2) CXCR4

Sankey plot

Drug Information

Target Disease
Gene Protein Receptor family Ligand type Class Name Phase ICD11 ATC Association score