Lapaquistat Acetate
2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
Molecular Identity
Lapaquistat Acetate
2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
PubChem CID: 9874248
Tak-475 is an organonitrogen heterocyclic compound and an oxacycle.
2D Structure
Properties
C33H41ClN2O9
Molecular Formula
645.10
Molecular Weight
g/mol
644.2501
Exact Mass
Da
3.8
XLogP
Drug-like (Lipinski: < 5)
132
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
9
H-Bond Acceptors
1050
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OCIsomeric SMILES
SMILES: CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OCSynonyms(20)
Lapaquistat acetate189060-13-7TAK-475TAK 4752-(1-(2-((3R,5S)-1-(3-acetoxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydrobenzo[e][1,4]oxazepin-3-yl)acetyl)piperidin-4-yl)acetic acidIUH3AY74O3TAK475DTXSID504321302-(1-(2-((3R,5S)-1-(3-ACETOXY-2,2-DIMETHYLPROPYL)-7-CHLORO-5-(2,3-DIMETHOXYPHENYL)-2-OXO-1,2,3,5-TETRAHYDROBENZO(E)(1,4)OXAZEPIN-3-YL)ACETYL)PIPERIDIN-4-YL)ACETIC ACIDRefChem:798501DTXCID00382959CHEMBL4352242-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acidLapaquistat Acetate (TAK-475)2-(1-{2-[(3R,5S)-1-[3-(acetyloxy)-2,2-dimethylpropyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}piperidin-4-yl)acetic acid
Data from PubChem (NCBI)
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