YF-476   

GtoPdb Ligand ID: 887

Synonyms: YF 476 | YF476
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 115.79
Molecular weight 498.24
XLogP 2.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNc1cccc(c1)NC(=O)NC1N=C(c2ccccn2)c2c(N(C1=O)CC(=O)C(C)(C)C)cccc2
Isomeric SMILES CNc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccn2)c2c(N(C1=O)CC(=O)C(C)(C)C)cccc2
InChI InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1
InChI Key YDZYKNJZCVIKPP-VWLOTQADSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylaminophenyl)urea
Synonyms
YF 476 | YF476
Database Links
BindingDB Ligand 50056102
CAS Registry No. 155488-25-8 (source: Scifinder)
ChEMBL Ligand CHEMBL324547
GtoPdb PubChem SID 135651338
PubChem CID 9870520
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