AS16   Click here for help

GtoPdb Ligand ID: 438

Synonyms: AS 16 | AS-16
Compound class: Synthetic organic
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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 122.84
Molecular weight 555.26
XLogP 5.35
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c2=NC(=c3cc([nH]n3C)NC(=O)Cc3ccc(cc3)OCc3ccccc3)N=c2c(=O)n(c1=O)CCC
Isomeric SMILES CCCn1c2=N/C(=c\3/cc([nH]n3C)NC(=O)Cc3ccc(cc3)OCc3ccccc3)/N=c2c(=O)n(c1=O)CCC
InChI InChI=1S/C30H33N7O4/c1-4-15-36-28-26(29(39)37(16-5-2)30(36)40)32-27(33-28)23-18-24(34-35(23)3)31-25(38)17-20-11-13-22(14-12-20)41-19-21-9-7-6-8-10-21/h6-14,18,34H,4-5,15-17,19H2,1-3H3,(H,31,38)/b27-23-
InChI Key ZRBMCMRRVYCKPT-VYIQYICTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]-2-[4-(phenylmethoxy)phenyl]acetamide
Synonyms Click here for help
AS 16 | AS-16
Database Links Click here for help
BindingDB Ligand 50140968
GtoPdb PubChem SID 135649960
PubChem CID 10196533
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