verucerfont   

GtoPdb Ligand ID: 10378

Synonyms: Compound (S)-8d [PMID: 21074436] | GSK-561679 | GSK561679 | NBI-77860 | NBI77860
Compound class: Synthetic organic
Comment: Verucerfont (NBI-77860 or GSK561679) is an orally available, brain penetrant and selective corticotropin releasing factor-1 (CRF-1) receptor antagonist [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 90.37
Molecular weight 406.21
XLogP 4.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(c(c1)C)c1c(C)nn2c1nc(C)cc2NC(c1onc(n1)C)CC
Isomeric SMILES COc1ccc(c(c1)C)c1c(C)nn2c1nc(C)cc2N[C@H](c1onc(n1)C)CC
InChI InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1
InChI Key VKHVAUKFLBBZFJ-SFHVURJKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
International Nonproprietary Names
INN number INN
9197 verucerfont
Synonyms
Compound (S)-8d [PMID: 21074436] | GSK-561679 | GSK561679 | NBI-77860 | NBI77860
Database Links
BindingDB Ligand 50417503
DrugBank Ligand DB12512
GtoPdb PubChem SID 384403658
PubChem CID 11596613
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