draflazine   Click here for help

GtoPdb Ligand ID: 4590

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 104.69
Molecular weight 603.2
XLogP 4.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1c(Cl)cc(cc1Cl)N)CN1CCN(CC1C(=O)N)CCCCC(c1ccc(cc1)F)c1ccc(cc1)F
Isomeric SMILES O=C(Nc1c(Cl)cc(cc1Cl)N)CN1CCN(CC1C(=O)N)CCCCC(c1ccc(cc1)F)c1ccc(cc1)F
InChI InChI=1S/C30H33Cl2F2N5O2/c31-25-15-23(35)16-26(32)29(25)37-28(40)18-39-14-13-38(17-27(39)30(36)41)12-2-1-3-24(19-4-8-21(33)9-5-19)20-6-10-22(34)11-7-20/h4-11,15-16,24,27H,1-3,12-14,17-18,35H2,(H2,36,41)(H,37,40)
InChI Key IWMYIWLIESDFRZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-{[(4-amino-2,6-dichlorophenyl)carbamoyl]methyl}-4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide
International Nonproprietary Names Click here for help
INN number INN
6752 draflazine
Database Links Click here for help
CAS Registry No. 120770-34-5 (source: Scifinder)
ChEMBL Ligand CHEMBL1628717
GtoPdb PubChem SID 178101311
PubChem CID 60849
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