Details of the Drug

General Information of Drug (ID: DMP21ST)

Drug Name
BHF-177
Synonyms Allosteric GABA B receptor modulators, Novartis; CGP-13501; CGP-7930; CPG-37656; GS-39783
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 347.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H20F3N3
IUPAC Name
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
Canonical SMILES
CC1=NC=C(C(=N1)N[C@@H]2C[C@H]3CC[C@@H]2C3)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C19H20F3N3/c1-11-23-10-16(13-4-6-15(7-5-13)19(20,21)22)18(24-11)25-17-9-12-2-3-14(17)8-12/h4-7,10,12,14,17H,2-3,8-9H2,1H3,(H,23,24,25)/t12-,14+,17+/m0/s1
InChIKey
ADHZHPOKTRHZGT-DXCKQFNASA-N
Cross-matching ID
PubChem CID
56940925
ChEBI ID
CHEMBL2346820
CAS Number
917896-43-6
TTD ID
D06VMV
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid B receptor (GABBR) TTDCVZW GABR1_HUMAN ; GABR2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7848).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 241).