Dazdotuftide
[4-[[5-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular Identity
Dazdotuftide
[4-[[5-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID: 163203622
2D Structure
Properties
C43H68N13O13P
Molecular Formula
1006.10
Molecular Weight
g/mol
1005.4797
Exact Mass
Da
-4.6
XLogP
Drug-like (Lipinski: < 5)
414
TPSA
May have limited oral absorption
11
H-Bond Donors
18
H-Bond Acceptors
1820
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CC(=C(C=C2)O)N=NC3=CC=C(C=C3)OP(=O)([O-])OCC[N+](C)(C)C)C(=O)O)N)OIsomeric SMILES
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CC(=C(C=C2)O)N=NC3=CC=C(C=C3)OP(=O)([O-])OCC[N+](C)(C)C)C(=O)O)N)OSynonyms(20)
DazdotuftideTRS-012522933-44-24-((E)-(5-(2-(2-((S)-2-((S)-1-(L-Threonyl-L-lysyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)acetamido)-2-carboxyethyl)-2-hydroxyphenyl)diazenyl)phenyl (2-(trimethylammonio)ethyl) phosphateL-Tyrosine, L-threonyl-L-lysyl-L-prolyl-L-arginylglycyl-3-((1E)-2-(4-((hydroxy(2-(trimethylammonio)ethoxy)phosphinyl)oxy)phenyl)diazenyl)-, inner saltL-Tyrosine, L-threonyl-L-lysyl-L-prolyl-L-arginylglycyl-3-[(1E)-2-[4-[[hydroxy[2-(trimethylammonio)ethoxy]phosphinyl]oxy]phenyl]diazenyl]-, inner saltRefChem:200361TRS018V4LO73JNW[4-[[5-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphateDazdotuftidadazdotuftide [INN]UNII-8V4LO73JNWorb1942163CHEMBL5095261
Data from PubChem (NCBI)
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