Tak-448
(2S)-2-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
Molecular Identity
Tak-448
(2S)-2-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
PubChem CID: 46700761
2D Structure
Properties
C58H80N16O14
Molecular Formula
1225.40
Molecular Weight
g/mol
1224.6040
Exact Mass
Da
-1.2
XLogP
Drug-like (Lipinski: < 5)
478
TPSA
May have limited oral absorption
17
H-Bond Donors
15
H-Bond Acceptors
2440
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C4CC(CN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C)OIsomeric SMILES
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)C)O)OSynonyms(20)
TAK-4481234319-68-6YO029HR229L-Tryptophanamide, N-acetyl-D-tyrosyl-(4R)-4-hydroxy-L-prolyl-L-asparaginyl-L-threonyl-L-phenylalanyl-2-azaglycyl-L-leucyl-N5-(imino(methylamino)methyl)-L-ornithyl-(D-Tyr46,D-pya-(4)47,azagly51,arg-(me)53)-metastin-(46-54)RefChem:187191(2S)-2-(((2S,4R)-1-((2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl)-4-hydroxypyrrolidine-2-carbonyl)amino)-N-((2S,3R)-1-(((2S)-1-(2-(((2S)-1-(((2S)-1-(((2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-5-((N'-methylcarbamimidoyl)amino)-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)hydrazinyl)-1-oxo-3-phenylpropan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)butanediamideMVT-602UNII-YO029HR229TAK 448CHEMBL3924151orb1679869TAK448SCHEMBL12626550SCHEMBL29379299
Data from PubChem (NCBI)
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