crenigacestat   Click here for help

GtoPdb Ligand ID: 11359

Synonyms: LY-3039478 | LY3039478
Compound class: Synthetic organic
Comment: Crenigacestat (LY3039478) is an oral γ-secretase/NOTCH pathway inhibitor that was developed for anti-tumour potential [1]. Structurally, it is a modified four amino acid peptide. It shows some selectivity for NOTCH 1 signalling [4].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 111.63
Molecular weight 464.17
XLogP 2.59
No. Lipinski's rules broken 0
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Canonical SMILES OCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(F)(F)F)C)c2c(c3c1nccc3)cccc2
Isomeric SMILES OCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(F)(F)F)C)c2c(c3c1nccc3)cccc2
InChI InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10655 crenigacestat
Synonyms Click here for help
LY-3039478 | LY3039478
Database Links Click here for help
CAS Registry No. 1421438-81-4 (source: WHO INN record)
ChEMBL Ligand CHEMBL2338397
DrugBank Ligand DB12050
GtoPdb PubChem SID 440816728
PubChem CID 71236992
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