Details of the Drug

General Information of Drug (ID: DMJZ48W)

Drug Name
AHR-16303B
Synonyms
Ahr-16303B; Ahr 16303B; 117023-62-8; 1-(4-(3-(4-(Bis-(4-fluorophenyl)hydroxymethyl)-1-piperidinyl)propoxy)phenyl)-2-methyl-1-propanone ethanedioate; ACMC-20mmz9; AC1L4DL2; CTK0H5536; DTXSID80151685; 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one; 1-Propanone, 1-(4-(3-(4-(bis(4-fluorophenyl)hydroxymethyl)-1-piperidinyl)propoxy)phenyl)-2-methyl-, ethanedioate (1:1) (salt)
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 597.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 11
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 10
Chemical Identifiers
Formula
C33H37F2NO7
IUPAC Name
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one;oxalic acid
Canonical SMILES
CC(C)C(=O)C1=CC=C(C=C1)OCCCN2CCC(CC2)C(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O.C(=O)(C(=O)O)O
InChI
InChI=1S/C31H35F2NO3.C2H2O4/c1-22(2)30(35)23-4-14-29(15-5-23)37-21-3-18-34-19-16-26(17-20-34)31(36,24-6-10-27(32)11-7-24)25-8-12-28(33)13-9-25;3-1(4)2(5)6/h4-15,22,26,36H,3,16-21H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
IJLRCTPQUZWJSL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
183770
CAS Number
117023-62-8
TTD ID
D0Q6EN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2 receptor (5HT2R) TTYSN63 NOUNIPROTAC Modulator [1]
Calcium channel unspecific (CaC) TT5HONZ NOUNIPROTAC Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 AHR-16303B, a novel antagonist of 5-HT2 receptors and voltage-sensitive calcium channels. J Cardiovasc Pharmacol. 1991 Jan;17(1):41-53.