NDT9513727   

GtoPdb Ligand ID: 9746

Synonyms: NDT 9513727 | NDT-9513727
Compound class: Synthetic organic
Comment: NDT9513727 is a non-peptide inverse agonist of C5aR1 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 57.98
Molecular weight 573.26
XLogP 8.26
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(nc1c1ccccc1)c1ccccc1
Isomeric SMILES CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(nc1c1ccccc1)c1ccccc1
InChI InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3
InChI Key ITACCRHKSPSKKL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-[3-butyl-2,5-di(phenyl)imidazol-4-yl]methanamine
Synonyms
NDT 9513727 | NDT-9513727
Database Links
CAS Registry No. 439571-48-9
GtoPdb PubChem SID 354702219
PubChem CID 10210160
RCSB PDB Ligand 9P2
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NDT 9513727
Cat. No. 3333