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)

MIA Detail

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.