Details of the Drug

General Information of Drug (ID: DMEA9KH)

Drug Name
(-)-(S)-BayK8644
Synonyms
98625-26-4; (S)-(-)-BAY K 8644; Bay-K-8644 ((S)-(-)-); Bay-K-8644 (S)-(-)-; (S)-(-)-Bay K8644; methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate; S-(-)-1,4-Dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylic acid methyl ester; CHEMBL283013; Tocris-1544; Lopac-B-112; (S)-BayK8644; GTPL4065; AC1O7G05; SCHEMBL2845539; (S)-Bay K8644; CHEBI:93962; (S)-Bay-K-8644; DTXSID50424954; MolPort-003-940-398; CHEBI:131347
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 356.3
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C16H15F3N2O4
IUPAC Name
methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Canonical SMILES
CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC
InChI
InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1
InChIKey
ZFLWDHHVRRZMEI-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
6603728
ChEBI ID
CHEMBL93962
CAS Number
98625-26-4
TTD ID
D02RIH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha Cav1.1 (CACNA1S) TT94HRF CAC1S_HUMAN Activator [2]
Voltage-gated calcium channel alpha Cav1.2 (CACNA1C) TTZIFHC CAC1C_HUMAN Activator [3]
Voltage-gated calcium channel alpha Cav1.3 (CACNA1D) TT7RGTM CAC1D_HUMAN Activator [4]
Voltage-gated calcium channel alpha Cav1.4 (CACNA1F) TTJ0SO4 CAC1F_HUMAN Activator [5]
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: 4065).
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: 528).
3 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: 529).
4 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: 530).
5 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: 531).