DAPT   Click here for help

GtoPdb Ligand ID: 11363

Synonyms: gamma-Secretase Inhibitor IX | GSI-IX | LY-374973
Compound class: Synthetic organic
Comment: DAPT is a γ-secretase inhibitor [1] that is used experimentally to inhibit NOTCH pathway signalling. Chemically it is a modified di-peptide (IUPAC Condensed name Unk-Ala-Phg-OtBu).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 84.5
Molecular weight 432.19
XLogP 3.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N[C@H](C(=O)N[C@@H](c1ccccc1)C(=O)OC(C)(C)C)C)Cc1cc(F)cc(c1)F
Isomeric SMILES O=C(N[C@H](C(=O)N[C@@H](c1ccccc1)C(=O)OC(C)(C)C)C)Cc1cc(F)cc(c1)F
InChI InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1
InChI Key DWJXYEABWRJFSP-XOBRGWDASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
Synonyms Click here for help
gamma-Secretase Inhibitor IX | GSI-IX | LY-374973
Database Links Click here for help
ChEMBL Ligand CHEMBL255682
GtoPdb PubChem SID 440816732
PubChem CID 5311272
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