cicloprolol   

GtoPdb Ligand ID: 552

Synonyms: SL 75-177-10
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 59.95
Molecular weight 323.21
XLogP 2.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(COc1ccc(cc1)OCCOCC1CC1)CNC(C)C
Isomeric SMILES OC(COc1ccc(cc1)OCCOCC1CC1)CNC(C)C
InChI InChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3
InChI Key JNDJPKHYZWRRIS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
International Nonproprietary Names
INN number INN
5250 cicloprolol
Synonyms
SL 75-177-10
Database Links
CAS Registry No. 94651-09-9 (source: Scifinder)
ChEMBL Ligand CHEMBL2110772
DrugCentral Ligand 637
GtoPdb PubChem SID 135650095
PubChem CID 146294
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Wikipedia Cicloprolol