Details of the Drug

General Information of Drug (ID: DM8TLY3)

• Drug Name: CGS-27830
• Synonyms: Cgs-27830; Cgs 27830; AC1L4RBN; AC1Q5XDJ; cgs27830; (4r)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic(4s)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic anhydride; SCHEMBL9089580; 155485-56-6; meso-1,4-Dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridine carboxylic acid anhydride; 5-O-[(4S)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydr
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 646.6
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C32H30N4O11
  IUPAC Name: 5-O-[(4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  Canonical SMILES: CC1=C([C@H](C(=C(N1)C)C(=O)OC(=O)C2=C(NC(=C([C@@H]2C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC)C)C)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
  InChI: InChI=1S/C32H30N4O11/c1-15-23(29(37)45-5)27(19-9-7-11-21(13-19)35(41)42)25(17(3)33-15)31(39)47-32(40)26-18(4)34-16(2)24(30(38)46-6)28(26)20-10-8-12-22(14-20)36(43)44/h7-14,27-28,33-34H,1-6H3/t27-,28+
  InChIKey: PZNZOWSLQRURNA-HNRBIFIRSA-N
• Cross-matching ID:
  PubChem CID: 190809
  CAS Number: 155485-56-6
  TTD ID: D00JMZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha Cav1.2 (CACNA1C)	TTZIFHC	CAC1C_HUMAN	Inhibitor	[1]
Voltage-gated calcium channel alpha Cav1.3 (CACNA1D)	TT7RGTM	CAC1D_HUMAN	Inhibitor	[1]

References

• [1] CGS 27830, a potent nonpeptide endothelin receptor antagonist, Bioorg. Med. Chem. Lett. 3(10):2099-2104 (1993).