LE135   

GtoPdb Ligand ID: 3433

Synonyms: LE 135
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 52.9
Molecular weight 438.23
XLogP 8.02
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)c1ccc(cc1)C1=Nc2cc3c(cc2N(c2c1cccc2)C)C(C)(C)CCC3(C)C
Isomeric SMILES OC(=O)c1ccc(cc1)C1=Nc2cc3c(cc2N(c2c1cccc2)C)C(C)(C)CCC3(C)C
InChI InChI=1S/C29H30N2O2/c1-28(2)14-15-29(3,4)22-17-25-23(16-21(22)28)30-26(18-10-12-19(13-11-18)27(32)33)20-8-6-7-9-24(20)31(25)5/h6-13,16-17H,14-15H2,1-5H3,(H,32,33)
InChI Key YZZAIQOVMHVWBS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1, 4]benzodiazepin-13-yl)benzoic acid
Synonyms
LE 135
Database Links
CAS Registry No. 155877-83-1 (source: Scifinder)
ChEMBL Ligand CHEMBL37708
GtoPdb PubChem SID 178100435
PubChem CID 10410894
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LE 135
Cat. No. 2021